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

• ChemBase编号: 744815
• 分子式: C20H22N2O7S2
• 平均质量: 466.52788
• 单一同位素质量: 466.08684305
• SMILES: c1(c(c2c(s1)CN(C(=O)c1c(C(=O)OC)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C20H22N2O7S2/c1-4-21-31(26,27)20-16(19(25)29-3)14-9-10-22(11-15(14)30-20)17(23)12-7-5-6-8-13(12)18(24)28-2/h5-8,21H,4,9-11H2,1-3H3
• InChIKey: KPJMPSAKTJPDJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.667895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3053417
• LogD (pH = 7.4): 2.146463
• Log P: 2.307946
• 摩尔折射率: 114.7556 cm^3
• 极化性: 44.24366 Å^3
• 极化表面积: 119.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.67
• 极化表面积: 119.08 Å^2
• 可自由旋转的化学键: 4