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

• ChemBase编号: 313758
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)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)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O5S2/c1-4-5-6-18(24)23-12-11-16-17(13-23)29-21(19(16)20(25)28-3)30(26,27)22-15-9-7-14(2)8-10-15/h4,7-10,22H,1,5-6,11-13H2,2-3H3
• InChIKey: RXDZPDJXMDNVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-methylphenyl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4-methylphenyl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-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: 5.735115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.379265
• LogD (pH = 7.4): 2.6737485
• Log P: 3.5505517
• 摩尔折射率: 116.003 cm^3
• 极化性: 45.10978 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: 2.95
• LOG S: -4.48
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6