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

• ChemBase编号: 508241
• 分子式: C14H16N2O4S3
• 平均质量: 372.48284
• 单一同位素质量: 372.02722
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1sccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1cccs1
• InChI: InChI=1S/C14H16N2O4S3/c17-13(18)12-10-4-5-15-8-11(10)22-14(12)23(19,20)16-6-3-9-2-1-7-21-9/h1-2,7,15-16H,3-6,8H2,(H,17,18)
• InChIKey: RPRXVXAIKKFWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4072763
• LogD (pH = 7.4): -0.5077004
• Log P: -0.40798002
• 摩尔折射率: 89.3441 cm^3
• 极化性: 34.960518 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5