3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxamide

• ChemBase编号: 95703
• 分子式: C13H10ClFN2O2S
• 平均质量: 312.7471032
• 单一同位素质量: 312.01355447
• SMILES: s1c(c(cc1c1ccc(cc1)F)NC(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)F
• InChI: InChI=1S/C13H10ClFN2O2S/c14-6-11(18)17-9-5-10(20-12(9)13(16)19)7-1-3-8(15)4-2-7/h1-5H,6H2,(H2,16,19)(H,17,18)
• InChIKey: WWKVAQYESJREQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxamide
• IUPAC传统名: 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxamide
• 别名: 3-[(2-chloroacetyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxamide

登记号

• MDL号: MFCD00106573
• PubChem SID: 162082352
• PubChem CID: 618903

理论计算性质

• Acid pKa: 11.492984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9484546
• LogD (pH = 7.4): 2.9484222
• Log P: 2.948455
• 摩尔折射率: 76.7792 cm^3
• 极化性: 29.241339 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true