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

• ChemBase编号: 661760
• 分子式: C20H21ClN2O5S2
• 平均质量: 468.97414
• 单一同位素质量: 468.05804146
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)/C(=C/C)/C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C20H21ClN2O5S2/c1-4-12(2)18(24)23-10-9-15-16(11-23)29-20(17(15)19(25)28-3)30(26,27)22-14-7-5-13(21)6-8-14/h4-8,22H,9-11H2,1-3H3/b12-4+
• InChIKey: YQJUESVXOYFXAF-UUILKARUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-[(2E)-2-methyl-2-butenoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6840625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.706554
• LogD (pH = 7.4): 3.0104373
• Log P: 3.893968
• 摩尔折射率: 116.5719 cm^3
• 极化性: 45.267094 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.49
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4