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

• ChemBase编号: 551563
• 分子式: C10H14N2O5S2
• 平均质量: 306.35856
• 单一同位素质量: 306.03441356
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C10H14N2O5S2/c13-4-3-12-19(16,17)10-8(9(14)15)6-1-2-11-5-7(6)18-10/h11-13H,1-5H2,(H,14,15)
• InChIKey: SNAJXYUSYCMFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394878
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0233936
• LogD (pH = 7.4): -3.124041
• Log P: -3.024095
• 摩尔折射率: 69.2685 cm^3
• 极化性: 27.424164 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.26
• LOG S: -0.36
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 4