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

• ChemBase编号: 532489
• 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/c1c(Cl)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O5S2/c1-29-20(26)19-15-10-11-24(18(25)9-6-13-4-2-3-5-16(13)22)12-17(15)30-21(19)31(27,28)23-14-7-8-14/h2-6,9,14,23H,7-8,10-12H2,1H3/b9-6+
• InChIKey: YPJNUVCPKDRGLX-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-3-(2-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-(2-chlorophenyl)prop-2-enoyl]-2-(cyclopropylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2E)-3-(2-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: 46.470722 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: -5.72
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5