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

• ChemBase编号: 358964
• 分子式: C20H22F2N2O5S2
• 平均质量: 472.5258864
• 单一同位素质量: 472.09382025
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)c1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H22F2N2O5S2/c1-4-11(2)23-31(27,28)20-17(19(26)29-3)14-7-8-24(10-16(14)30-20)18(25)13-6-5-12(21)9-15(13)22/h5-6,9,11,23H,4,7-8,10H2,1-3H3
• InChIKey: ZAKZAXSRAAOQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-(2,4-difluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,4-difluorobenzoyl)-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)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: 7.6578135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5263052
• LogD (pH = 7.4): 3.364518
• Log P: 3.5289702
• 摩尔折射率: 112.1059 cm^3
• 极化性: 42.93622 Å^3
• 极化表面积: 92.78 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: 3.88
• LOG S: -5.2
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4