methyl 2-(cyclopentylsulfamoyl)-6-(2,4-difluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 329231
• Molecular Formular: C21H22F2N2O5S2
• Molecular Mass: 484.5365864
• Monoisotopic Mass: 484.09382025
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)c1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C21H22F2N2O5S2/c1-30-20(27)18-15-8-9-25(19(26)14-7-6-12(22)10-16(14)23)11-17(15)31-21(18)32(28,29)24-13-4-2-3-5-13/h6-7,10,13,24H,2-5,8-9,11H2,1H3
• InChIKey: NEWPZNJUKAFDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopentylsulfamoyl)-6-(2,4-difluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopentylsulfamoyl)-6-(2,4-difluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclopentylamino)sulfonyl]-6-(2,4-difluorobenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.656922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5850961
• LogD (pH = 7.4): 3.42305
• Log P: 3.5877666
• Molar Refractivity: 114.8277 cm^3
• Polarizability: 44.051434 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -5.56
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4