3D structure for (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (DB08033)

16122638
  -OEChem-10051721133D

49 51  0     1  0  0  0  0  0999 V2000
   -0.2797   -2.3236    0.2291 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.8395   -0.4637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    1.8204   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.5603    0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.4295    0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -0.4694   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -1.1294   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5212   -0.0289   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -2.2537    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6078   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -2.9426    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -1.9290    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.0897   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -0.5311   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.7247   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    1.4826   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    2.0951    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    3.8482    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -1.3798   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    1.8214    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    4.5164   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.8047   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.4447    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.5442   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    0.7312   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -1.5698   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    0.5853    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    0.6344   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192   -1.8310    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -3.0056    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -3.5635    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -3.6059   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -1.2988   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    0.2527   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358   -0.0907    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    0.4875   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    1.2184    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    2.9222    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    3.9606   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    4.3342    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    1.6559    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    2.6671    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.9376    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    5.5762   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    4.0496   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    4.4449    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -2.4945    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393   -0.8181   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    1.6047   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQKSYQYWUHUIEH-GFCCVEGCSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1

> <INCHI_KEY>
UQKSYQYWUHUIEH-GFCCVEGCSA-N

> <FORMULA>
C19H24N2O2S2

> <MOLECULAR_WEIGHT>
376.536

> <EXACT_MASS>
376.127919402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2584496061631964e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.473624996773886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-N,N-diethyl-5-methyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.4577709766666676

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88422081356981

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3273461495987173

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
105.08499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (DB08033)

Structure for (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (DB08033)