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

• ChemBase编号: 555217
• 分子式: C20H26N2O4S2
• 平均质量: 422.56144
• 单一同位素质量: 422.13339932
• SMILES: c1(c(c2c(s1)CN(Cc1cc(cc(c1)C)C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H26N2O4S2/c1-5-21-28(24,25)20-18(19(23)26-4)16-6-7-22(12-17(16)27-20)11-15-9-13(2)8-14(3)10-15/h8-10,21H,5-7,11-12H2,1-4H3
• InChIKey: UFQWLSPHNSZJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3,5-dimethylphenyl)methyl]-2-(ethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3,5-dimethylphenyl)methyl]-2-(ethylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3,5-dimethylbenzyl)-2-[(ethylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7292395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.167636
• LogD (pH = 7.4): 3.7964191
• Log P: 3.8377254
• 摩尔折射率: 112.4836 cm^3
• 极化性: 43.63907 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: 4.21
• LOG S: -4.03
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4