2-[(1H-indol-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 333450
• 分子式: C16H15N3O4S2
• 平均质量: 377.438
• 单一同位素质量: 377.05039798
• SMILES: c1(S(=O)(=O)Nc2cc3c([nH]cc3)cc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H15N3O4S2/c20-15(21)14-11-4-5-17-8-13(11)24-16(14)25(22,23)19-10-1-2-12-9(7-10)3-6-18-12/h1-3,6-7,17-19H,4-5,8H2,(H,20,21)
• InChIKey: RBVCWUGFXKXLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1H-indol-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1H-indol-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(1H-indol-5-ylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.837568
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6563647
• LogD (pH = 7.4): -1.4506948
• Log P: -0.5772804
• 摩尔折射率: 93.8403 cm^3
• 极化性: 37.694584 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.9
• LOG S: -2.72
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3