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

• ChemBase编号: 713965
• 分子式: C20H22F2N2O5S2
• 平均质量: 472.5258864
• 单一同位素质量: 472.09382025
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1c(F)cccc1F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1c(F)cccc1F)CC
• InChI: InChI=1S/C20H22F2N2O5S2/c1-4-24(5-2)31(27,28)20-16(19(26)29-3)12-9-10-23(11-15(12)30-20)18(25)17-13(21)7-6-8-14(17)22/h6-8H,4-5,9-11H2,1-3H3
• InChIKey: JTYLAPHVABRSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(2,6-difluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2,6-difluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(2,6-difluorobenzoyl)-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): 3.1703568
• LogD (pH = 7.4): 3.1703568
• Log P: 3.1703568
• 摩尔折射率: 112.8084 cm^3
• 极化性: 42.93828 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 3.43
• LOG S: -4.15
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3