methyl 2-(tert-butylsulfamoyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 706197
• Molecular Formular: C21H25F3N2O4S2
• Molecular Mass: 490.5594096
• Monoisotopic Mass: 490.12078395
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1c(C(F)(F)F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O4S2/c1-20(2,3)25-32(28,29)19-17(18(27)30-4)14-9-10-26(12-16(14)31-19)11-13-7-5-6-8-15(13)21(22,23)24/h5-8,25H,9-12H2,1-4H3
• InChIKey: ARDJNOFBBJPIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(tert-butylsulfamoyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(tert-butylsulfamoyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(tert-butylamino)sulfonyl]-6-[2-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6972456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2238398
• LogD (pH = 7.4): 4.3633842
• Log P: 4.5228734
• Molar Refractivity: 117.4319 cm^3
• Polarizability: 44.959457 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.8
• LOG S: -3.84
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5