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

• ChemBase编号: 790264
• 分子式: C24H24N2O5S2
• 平均质量: 484.58776
• 单一同位素质量: 484.11266388
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)c1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H24N2O5S2/c1-15-11-16(2)13-17(12-15)22(27)26-10-9-19-20(14-26)32-24(21(19)23(28)31-3)33(29,30)25-18-7-5-4-6-8-18/h4-8,11-13,25H,9-10,14H2,1-3H3
• InChIKey: IJZFBFBRIFPKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3,5-dimethylbenzoyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3,5-dimethylbenzoyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-(3,5-dimethylbenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.692858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4479017
• LogD (pH = 7.4): 3.750044
• Log P: 4.632462
• 摩尔折射率: 127.8417 cm^3
• 极化性: 49.11105 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: 4.78
• LOG S: -5.86
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4