methyl 2-[butyl(methyl)sulfamoyl]-6-[2-(2-chlorophenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 577376
• 分子式: C22H27ClN2O5S2
• 平均质量: 499.04318
• 单一同位素质量: 498.10499165
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(C(=O)Cc1c(Cl)cccc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C22H27ClN2O5S2/c1-4-5-11-24(2)32(28,29)22-20(21(27)30-3)16-10-12-25(14-18(16)31-22)19(26)13-15-8-6-7-9-17(15)23/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: CVCBQGJXQLLOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[butyl(methyl)sulfamoyl]-6-[2-(2-chlorophenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[butyl(methyl)sulfamoyl]-6-[2-(2-chlorophenyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-[(2-chlorophenyl)acetyl]-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): 4.0794463
• LogD (pH = 7.4): 4.0794463
• Log P: 4.0794463
• 摩尔折射率: 125.6082 cm^3
• 极化性: 49.18681 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.56
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5