methyl 6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2-(ethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 691685
• 分子式: C21H22ClN3O5S2
• 平均质量: 495.99948
• 单一同位素质量: 495.0689405
• SMILES: c1(c(c2c(s1)CN(C(=O)c1[nH]c3c(c1C)cc(cc3)Cl)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C21H22ClN3O5S2/c1-4-23-32(28,29)21-17(20(27)30-3)13-7-8-25(10-16(13)31-21)19(26)18-11(2)14-9-12(22)5-6-15(14)24-18/h5-6,9,23-24H,4,7-8,10H2,1-3H3
• InChIKey: LQHZDSQZDJKFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2-(ethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2-(ethylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-2-[(ethylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6678934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.438094
• LogD (pH = 7.4): 3.2792146
• Log P: 3.4406981
• 摩尔折射率: 123.5403 cm^3
• 极化性: 48.56887 Å^3
• 极化表面积: 108.57 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: 2
• Log P: 4.33
• LOG S: -6.36
• 极化表面积: 108.57 Å^2
• 可自由旋转的化学键: 3