2-{[2-(methylsulfamoyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 846894
• 分子式: C11H17N3O6S3
• 平均质量: 383.46418
• 单一同位素质量: 383.02794828
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C11H17N3O6S3/c1-12-22(17,18)5-4-14-23(19,20)11-9(10(15)16)7-2-3-13-6-8(7)21-11/h12-14H,2-6H2,1H3,(H,15,16)
• InChIKey: KLGNENHHBYEDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(methylsulfamoyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(methylsulfamoyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[({2-[(methylamino)sulfonyl]ethyl}amino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8394973
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.6642015
• LogD (pH = 7.4): -3.764779
• Log P: -3.6649036
• 摩尔折射率: 84.0946 cm^3
• 极化性: 34.045254 Å^3
• 极化表面积: 141.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -1.5
• LOG S: -2.02
• 极化表面积: 141.67 Å^2
• 可自由旋转的化学键: 5