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

• ChemBase ID: 5369
• Molecular Formular: C10H10F3N3OS2
• Molecular Mass: 309.3311096
• Monoisotopic Mass: 309.02173862
• SMILES: FC(F)(F)c1c2c(n(C)n1)sc(c2)C(=O)NCCS
• Canonical SMILES: SCCNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: 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)
• InChIKey: HDKGQVZBBSICLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
• Synonyms: 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

Database IDs

• PubChem SID: 99444204; 160968798
• PubChem CID: 6852193

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071267
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4315329
• LogD (pH = 7.4): 2.4306855
• Log P: 2.4315438
• Molar Refractivity: 79.1552 cm^3
• Polarizability: 25.340845 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.84
• LOG S: -3.87
• Solubility (Water): 4.21e-02 g/l

DETAILS

DrugBank - DB07733

Drug information: experimental