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

• ChemBase编号: 394348
• 分子式: C18H21ClN2O4S2
• 平均质量: 428.95334
• 单一同位素质量: 428.06312684
• SMILES: c1(c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O4S2/c1-3-20-27(23,24)18-16(17(22)25-2)14-7-8-21(11-15(14)26-18)10-12-5-4-6-13(19)9-12/h4-6,9,20H,3,7-8,10-11H2,1-2H3
• InChIKey: HYGRWOBCNBHWHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7152696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2778232
• LogD (pH = 7.4): 3.3982015
• Log P: 3.551918
• 摩尔折射率: 107.206 cm^3
• 极化性: 42.035103 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: 3.92
• LOG S: -3.7
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4