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

• ChemBase ID: 725814
• Molecular Formular: C21H23F3N2O4S2
• Molecular Mass: 488.5435296
• Monoisotopic Mass: 488.10513389
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1cc(c(c(c1)F)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C21H23F3N2O4S2/c1-30-20(27)18-14-6-7-26(10-12-8-15(22)19(24)16(23)9-12)11-17(14)31-21(18)32(28,29)25-13-4-2-3-5-13/h8-9,13,25H,2-7,10-11H2,1H3
• InChIKey: DXWYMFZPJWLLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.70208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3066773
• LogD (pH = 7.4): 4.2211027
• Log P: 4.373873
• Molar Refractivity: 114.715 cm^3
• Polarizability: 44.168533 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.44
• LOG S: -4.71
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5