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

• ChemBase编号: 541130
• 分子式: C14H18N2O4S2
• 平均质量: 342.43372
• 单一同位素质量: 342.07079907
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N2O4S2/c1-2-9-4-3-7-16(9)22(19,20)14-12(13(17)18)10-5-6-15-8-11(10)21-14/h3-4,9,15H,2,5-8H2,1H3,(H,17,18)
• InChIKey: FFGZLDPXVDQMHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8387935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81480324
• LogD (pH = 7.4): -0.90374404
• Log P: -0.81560826
• 摩尔折射率: 85.1653 cm^3
• 极化性: 33.059574 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3