3D structure for 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE (DB07733)

6852193
  -OEChem-10051721083D

29 30  0     0  0  0  0  0  0999 V2000
   -0.2012    2.3463    0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -2.2196    1.3414 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.6326   -0.3527 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -2.0184   -1.1493 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -2.2688    1.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    1.9605   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    1.7158    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.5598    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.3139   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.1828   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    1.4969    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -0.3904    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.2586   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.8493   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.7993   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    0.9046   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    2.9699    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.4219   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -0.6622    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -1.2797   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    2.9050    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.1350   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    3.7838    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    0.4992   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -1.2383   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.1776   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    0.1532    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -0.7015    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -3.0325    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C2=C1SC(=C2)C(=O)NCCS)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)

> <INCHI_KEY>
HDKGQVZBBSICLG-UHFFFAOYSA-N

> <FORMULA>
C10H10F3N3OS2

> <MOLECULAR_WEIGHT>
309.331

> <EXACT_MASS>
309.021737952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008480423352524229

> <JCHEM_AVERAGE_POLARIZABILITY>
27.769663441013922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.431543734

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.96251975688207

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071266249968602

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1441793982380086

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
79.15519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-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 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE (DB07733)

Structure for 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE (DB07733)