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

• ChemBase编号: 787783
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)CC1CC1
• InChI: InChI=1S/C22H26N2O5S2/c1-13-8-14(2)10-16(9-13)23-31(27,28)22-20(21(26)29-3)17-6-7-24(12-18(17)30-22)19(25)11-15-4-5-15/h8-10,15,23H,4-7,11-12H2,1-3H3
• InChIKey: XIYMGSKBHCGCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.694038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5625055
• LogD (pH = 7.4): 2.8644183
• Log P: 3.7466855
• 摩尔折射率: 119.1455 cm^3
• 极化性: 46.399742 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5