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

• ChemBase编号: 423812
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)CCC=C)CC2)C(=O)OC
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H24N2O5S2/c1-4-5-10-18(24)23-12-11-15-17(13-23)29-21(19(15)20(25)28-3)30(26,27)22-16-9-7-6-8-14(16)2/h4,6-9,22H,1,5,10-13H2,2-3H3
• InChIKey: PDFRETBJFKXNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-methylphenyl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2-methylphenyl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2-methylphenyl)amino]sulfonyl}-6-(4-pentenoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7077346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3707461
• LogD (pH = 7.4): 2.670059
• Log P: 3.5505517
• 摩尔折射率: 116.003 cm^3
• 极化性: 45.11077 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.25
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6