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

• ChemBase编号: 610849
• 分子式: C13H14N2O4S3
• 平均质量: 358.45626
• 单一同位素质量: 358.01156994
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cscc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1cscc1
• InChI: InChI=1S/C13H14N2O4S3/c16-12(17)11-9-1-3-14-6-10(9)21-13(11)22(18,19)15-5-8-2-4-20-7-8/h2,4,7,14-15H,1,3,5-6H2,(H,16,17)
• InChIKey: FMNWSBGBEACDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.82837576
• LogD (pH = 7.4): -0.92931443
• Log P: -0.82907414
• 摩尔折射率: 84.6946 cm^3
• 极化性: 33.13671 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4