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

• ChemBase编号: 763757
• 分子式: C21H23ClN2O5S2
• 平均质量: 483.00072
• 单一同位素质量: 482.07369153
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)/C=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)C
• InChI: InChI=1S/C21H23ClN2O5S2/c1-13(2)4-9-18(25)24-11-10-16-17(12-24)30-21(19(16)20(26)29-3)31(27,28)23-15-7-5-14(22)6-8-15/h4-9,13,23H,10-12H2,1-3H3/b9-4+
• InChIKey: KSSGVRZQQGDBAA-RUDMXATFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-[(2E)-4-methyl-2-pentenoyl]-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): 4.042591
• LogD (pH = 7.4): 3.3464746
• Log P: 4.2300053
• 摩尔折射率: 121.3644 cm^3
• 极化性: 47.094944 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.09
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4