methyl 6-benzoyl-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 741200
• 分子式: C23H22N2O5S2
• 平均质量: 470.56118
• 单一同位素质量: 470.09701381
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)c1ccccc1
• InChI: InChI=1S/C23H22N2O5S2/c1-15-8-6-7-11-18(15)24-32(28,29)23-20(22(27)30-2)17-12-13-25(14-19(17)31-23)21(26)16-9-4-3-5-10-16/h3-11,24H,12-14H2,1-2H3
• InChIKey: PXWOSUIOZYAKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-benzoyl-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-benzoyl-2-[(2-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-benzoyl-2-{[(2-methylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7077327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9392347
• LogD (pH = 7.4): 3.238548
• Log P: 4.119041
• 摩尔折射率: 122.8005 cm^3
• 极化性: 47.352528 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.07
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4