3D structure for 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE (DB08789)

44129601
  -OEChem-10051721273D

35 37  0     0  0  0  0  0  0999 V2000
    2.1636   -0.0543    2.5699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -3.9900   -0.2822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    2.0746    0.0258 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    0.1815    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    2.1700   -0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    3.4062   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -1.7895    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    4.5056   -0.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.9707   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.9938   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    2.2051   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -0.0914    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.3676    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -0.2094   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -0.3819    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -0.7683    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.8198   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.2916   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -2.6852    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.9375    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -1.9888   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -2.5476   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -2.9030   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.1373    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.3990   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -2.2258    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -3.6339    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983   -2.2615    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -2.3757    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -2.4534   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -1.9638   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -3.3181   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -3.5997   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    4.4834   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    5.3809   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)

> <INCHI_KEY>
YPEOXUOUTBMBCX-UHFFFAOYSA-N

> <FORMULA>
C15H12Cl2N4OS

> <MOLECULAR_WEIGHT>
367.253

> <EXACT_MASS>
366.01088713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.49021750103092e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01429987807174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.947811150333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.196771929513275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.900415998249434

> <JCHEM_PKA_STRONGEST_BASIC>
2.311022467863225

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
93.54299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE (DB08789)

Structure for 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE (DB08789)