5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid

• ChemBase编号: 6166
• 分子式: C19H17NO5S3
• 平均质量: 435.53698
• 单一同位素质量: 435.02688565
• SMILES: c1(cc(c(s1)C(=O)O)NS(=O)(=O)c1ccc(cc1C)C)c1ccc(s1)C(=O)C
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
• InChIKey: CMHHNHDPPWDNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid
• 别名: 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID

登记号

• PubChem SID: 160969591; 99445027
• PubChem CID: 9543496

理论计算性质

JChem

• Acid pKa: 3.8044713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4698226
• LogD (pH = 7.4): 0.75909126
• Log P: 4.1693845
• 摩尔折射率: 109.1158 cm^3
• 极化性: 43.150883 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -4.67
• 溶解度: 9.30e-03 g/l

详细说明

DrugBank - DB08556

Drug information: experimental