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

• ChemBase编号: 348034
• 分子式: C21H24F2N2O4S2
• 平均质量: 470.5530664
• 单一同位素质量: 470.1145557
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1c(c(F)ccc1)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O4S2/c1-29-20(26)18-15-9-10-25(11-13-5-4-8-16(22)19(13)23)12-17(15)30-21(18)31(27,28)24-14-6-2-3-7-14/h4-5,8,14,24H,2-3,6-7,9-12H2,1H3
• InChIKey: APUPJCFKNYUKOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.128393
• LogD (pH = 7.4): 4.077841
• Log P: 4.231171
• 摩尔折射率: 114.4986 cm^3
• 极化性: 44.38228 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.21
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5