2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide

• ChemBase编号: 229228
• 分子式: C10H9ClN2OS
• 平均质量: 240.70926
• 单一同位素质量: 240.0124116
• SMILES: c1(c(c2c(s1)CCC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCC2
• InChI: InChI=1S/C10H9ClN2OS/c11-4-9(14)13-10-7(5-12)6-2-1-3-8(6)15-10/h1-4H2,(H,13,14)
• InChIKey: IFPYPHZLEFBRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide
• IUPAC传统名: 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide
• 别名: 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-acetamide

登记号

• MDL号: MFCD00454946
• PubChem SID: 164285138
• PubChem CID: 3568544

理论计算性质

• Acid pKa: 10.229486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6909513
• LogD (pH = 7.4): 2.6903484
• Log P: 2.690959
• 摩尔折射率: 60.4808 cm^3
• 极化性: 22.269949 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 176 - 178°C
• 疏水性(logP): 1.858

产品相关信息

• 纯度: 95%