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

• ChemBase编号: 498914
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCn1cccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCn1cccc1
• InChI: InChI=1S/C14H17N3O4S2/c18-13(19)12-10-3-4-15-9-11(10)22-14(12)23(20,21)16-5-8-17-6-1-2-7-17/h1-2,6-7,15-16H,3-5,8-9H2,(H,18,19)
• InChIKey: UQYHPGVYDANWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2280107
• LogD (pH = 7.4): -1.3285761
• Log P: -1.2287129
• 摩尔折射率: 86.7207 cm^3
• 极化性: 33.98074 Å^3
• 极化表面积: 100.43 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: 0.51
• LOG S: -2.23
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5