2-(furan-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 234472
• 分子式: C13H11NO4S
• 平均质量: 277.29574
• 单一同位素质量: 277.04087884
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C13H11NO4S/c15-11(8-4-2-6-18-8)14-12-10(13(16)17)7-3-1-5-9(7)19-12/h2,4,6H,1,3,5H2,(H,14,15)(H,16,17)
• InChIKey: QEJWSZQBVQQCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-(furan-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• 别名: 2-(2-furoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

登记号

• MDL号: MFCD02330287
• PubChem SID: 164290382
• PubChem CID: 675359

理论计算性质

• Acid pKa: 3.7443383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7637384
• LogD (pH = 7.4): 0.22553009
• Log P: 3.5195231
• 摩尔折射率: 70.3236 cm^3
• 极化性: 25.595364 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 242 - 244°C
• 疏水性(logP): 3.301

产品相关信息

• 纯度: 95%