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

• ChemBase ID: 488064
• Molecular Formular: C21H24F2N2O4S2
• Molecular Mass: 470.5530664
• Monoisotopic Mass: 470.1145557
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1cc(c(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O4S2/c1-29-20(26)19-15-8-9-25(11-13-6-7-16(22)17(23)10-13)12-18(15)30-21(19)31(27,28)24-14-4-2-3-5-14/h6-7,10,14,24H,2-5,8-9,11-12H2,1H3
• InChIKey: POWMYRWUQGTVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.702787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.088976
• LogD (pH = 7.4): 4.0771656
• Log P: 4.231171
• Molar Refractivity: 114.4986 cm^3
• Polarizability: 44.382416 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: 4.37
• LOG S: -4.39
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5