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

• ChemBase编号: 439625
• 分子式: C21H21ClN2O5S2
• 平均质量: 480.98484
• 单一同位素质量: 480.05804146
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)/C=C/c1ccc(Cl)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O5S2/c1-29-20(26)19-16-10-11-24(18(25)9-4-13-2-5-14(22)6-3-13)12-17(16)30-21(19)31(27,28)23-15-7-8-15/h2-6,9,15,23H,7-8,10-12H2,1H3/b9-4+
• InChIKey: WUPNOIHIHHGWSV-RUDMXATFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(cyclopropylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-2-[(cyclopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.656916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5198567
• LogD (pH = 7.4): 3.357809
• Log P: 3.5225277
• 摩尔折射率: 119.7434 cm^3
• 极化性: 46.463814 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.86
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5