3D structure for N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (DB08032)

1190625
  -OEChem-10051721133D

46 48  0     0  0  0  0  0  0999 V2000
    0.4601    2.3593   -0.1922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.9140    0.4870 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -1.7809    1.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    2.4969   -0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.3807   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    0.4440    0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.7002    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    0.1671    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.2976    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    2.4231   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    3.0678   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    2.0177   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.0385    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    0.7422    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.4362    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.0353   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.8048   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -1.8495   -2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -4.4207    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    1.3170   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.7149    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    1.3330   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.4187    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.8390    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -0.4269   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.5001    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.7129    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    0.8907    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    2.0122   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    3.1905   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    3.7234    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    3.6901   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -0.5171    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -2.8273   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -1.1179   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -4.3122   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -3.9424    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.7424   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.0078   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -1.6627   -3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -4.3209   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -3.9357    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -5.4860    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    2.3726   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027    0.6705   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -1.7174    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  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 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

> <INCHI_KEY>
NZTHBWHANVWSRX-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2S2

> <MOLECULAR_WEIGHT>
362.509

> <EXACT_MASS>
362.112269338

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2552396065842448e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34554226571494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.170751880333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88527098615277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3268208783398794

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
100.53639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (DB08032)

Structure for N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (DB08032)