2-(2,3-dihydro-1H-isoindole-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 378338
• 分子式: C16H16N2O4S2
• 平均质量: 364.43924
• 单一同位素质量: 364.055149
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O4S2/c19-15(20)14-12-5-6-17-7-13(12)23-16(14)24(21,22)18-8-10-3-1-2-4-11(10)9-18/h1-4,17H,5-9H2,(H,19,20)
• InChIKey: MRGADVREJMBUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindole-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(1,3-dihydroisoindole-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8388374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6338918
• LogD (pH = 7.4): -0.7227586
• Log P: -0.63469785
• 摩尔折射率: 91.0401 cm^3
• 极化性: 35.494553 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2