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

• ChemBase编号: 350606
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)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)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H26N2O5S2/c1-5-6-10-19(25)24-12-11-16-18(13-24)30-22(20(16)21(26)29-4)31(27,28)23-17-9-7-8-14(2)15(17)3/h5,7-9,23H,1,6,10-13H2,2-4H3
• InChIKey: JLWGNGYVQUWWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2,3-dimethylphenyl)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: 5.70832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8843527
• LogD (pH = 7.4): 3.1835573
• Log P: 4.063973
• 摩尔折射率: 121.0442 cm^3
• 极化性: 46.86862 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: 2.83
• LOG S: -4.65
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6