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

• ChemBase编号: 824338
• 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(CC2)Cc1ccc(cc1)CC)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H26N2O4S2/c1-4-14-6-8-15(9-7-14)12-22-11-10-16-17(13-22)27-20(18(16)19(23)26-3)28(24,25)21-5-2/h6-9,21H,4-5,10-13H2,1-3H3
• InChIKey: IQKDCNXTPLTMLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.72165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3108644
• LogD (pH = 7.4): 3.740837
• Log P: 3.7993877
• 摩尔折射率: 112.0434 cm^3
• 极化性: 43.71339 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4