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

• ChemBase编号: 646289
• 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(Cc1c(ccc(c1)C)C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C20H26N2O4S2/c1-5-21-28(24,25)20-18(19(23)26-4)16-8-9-22(12-17(16)27-20)11-15-10-13(2)6-7-14(15)3/h6-7,10,21H,5,8-9,11-12H2,1-4H3
• InChIKey: OJKYDBYOQYDHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.734097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0706613
• LogD (pH = 7.4): 3.7880259
• Log P: 3.8190274
• 摩尔折射率: 112.4836 cm^3
• 极化性: 43.638954 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: 4.16
• LOG S: -3.78
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4