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

• ChemBase编号: 339283
• 分子式: C19H26N2O5S2
• 平均质量: 426.55014
• 单一同位素质量: 426.12831394
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)/C(=C/C)/C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C19H26N2O5S2/c1-4-12(2)17(22)21-10-9-14-15(11-21)27-19(16(14)18(23)26-3)28(24,25)20-13-7-5-6-8-13/h4,13,20H,5-11H2,1-3H3/b12-4+
• InChIKey: PDLNFBRUCYDZLS-UUILKARUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-[(2E)-2-methylbut-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)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: 7.656922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9839957
• LogD (pH = 7.4): 2.8219502
• Log P: 2.986667
• 摩尔折射率: 108.4027 cm^3
• 极化性: 42.275497 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.79
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4