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

• ChemBase编号: 751239
• 分子式: C20H26N2O4S2
• 平均质量: 422.56144
• 单一同位素质量: 422.13339932
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1)CC
• InChI: InChI=1S/C20H26N2O4S2/c1-4-22(5-2)28(24,25)20-18(19(23)26-3)16-11-12-21(14-17(16)27-20)13-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3
• InChIKey: UMIFFUGLRNEZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9583375
• LogD (pH = 7.4): 3.5137463
• Log P: 3.5283573
• 摩尔折射率: 112.0465 cm^3
• 极化性: 43.78946 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.6
• LOG S: -2.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4