3D structure for 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE (DB08788)

1916699
  -OEChem-10051721273D

40 42  0     0  0  0  0  0  0999 V2000
    3.9343    0.6723   -0.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    0.6608    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    4.2234    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -1.8700   -0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    2.1079    0.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1189   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    3.5323   -0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -4.2243    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.0917    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.0511    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.6069    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    1.3395    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.5746   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -2.3998   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.8786   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -2.7389   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.4274    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -0.3611   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.0008    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.0655   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    0.2457    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    3.2486    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -3.4101   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.4944   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4403    2.4066   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -0.6147    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.5024   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    0.1380    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    0.2194   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.7584    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    3.1226    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -4.7806    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -4.3339   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    2.1317   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    0.8657   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    2.8002   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    4.4904   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343    3.0543   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2646    1.8210    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    3.0324    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1C(N)=C(S2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)

> <INCHI_KEY>
UOPQHPBCVYHSFF-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2S

> <MOLECULAR_WEIGHT>
353.398

> <EXACT_MASS>
353.094645439

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.010978544079944e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.397808281121236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.2712038159999994

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5795515643696

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.039837586829396

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1001194599754824

> <JCHEM_POLAR_SURFACE_AREA>
141.04

> <JCHEM_REFRACTIVITY>
97.84020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-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 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE (DB08788)

Structure for 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE (DB08788)