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

• ChemBase编号: 752060
• 分子式: C22H25ClN2O5S2
• 平均质量: 497.0273
• 单一同位素质量: 496.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)/C=C/C(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)Cl)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C22H25ClN2O5S2/c1-14(2)4-9-19(26)25-11-10-17-18(13-25)31-22(20(17)21(27)30-3)32(28,29)24-12-15-5-7-16(23)8-6-15/h4-9,14,24H,10-13H2,1-3H3/b9-4+
• InChIKey: XJMJJVSWPLYVSJ-RUDMXATFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-chlorophenyl)methyl]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)methyl]sulfamoyl}-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorobenzyl)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: 7.652759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2938232
• LogD (pH = 7.4): 4.1305637
• Log P: 4.29652
• 摩尔折射率: 126.1994 cm^3
• 极化性: 48.933853 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 4.37
• LOG S: -6.78
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5