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

• ChemBase编号: 329231
• 分子式: C21H22F2N2O5S2
• 平均质量: 484.5365864
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-(2,4-difluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-(2,4-difluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)sulfonyl]-6-(2,4-difluorobenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.656922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5850961
• LogD (pH = 7.4): 3.42305
• Log P: 3.5877666
• 摩尔折射率: 114.8277 cm^3
• 极化性: 44.051434 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.56
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4