2-amino-N-(2-methylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase编号: 26560
• 分子式: C15H16N2OS
• 平均质量: 272.36534
• 单一同位素质量: 272.09833414
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)Nc1ccccc1C
• InChI: InChI=1S/C15H16N2OS/c1-9-5-2-3-7-11(9)17-15(18)13-10-6-4-8-12(10)19-14(13)16/h2-3,5,7H,4,6,8,16H2,1H3,(H,17,18)
• InChIKey: OXCUKIHTFVOBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(2-methylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD01176832
• PubChem SID: 160989867
• PubChem CID: 701836

理论计算性质

• Acid pKa: 11.9551935
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4861875
• LogD (pH = 7.4): 4.4861774
• Log P: 4.486189
• 摩尔折射率: 80.4181 cm^3
• 极化性: 29.133282 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false