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

• ChemBase编号: 660524
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O4S2/c1-3-19-26(22,23)18-16(17(21)24-2)14-9-10-20(12-15(14)25-18)11-13-7-5-4-6-8-13/h4-8,19H,3,9-12H2,1-2H3
• InChIKey: BPFBVBICURPEFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.721114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3724625
• LogD (pH = 7.4): 2.783791
• Log P: 2.8436158
• 摩尔折射率: 102.4012 cm^3
• 极化性: 40.120754 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: 3.21
• LOG S: -3.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4