2-(carbamoylamino)-5-phenylthiophene-3-carboxamide

• ChemBase编号: 176676
• 分子式: C12H11N3O2S
• 平均质量: 261.29964
• 单一同位素质量: 261.05719761
• SMILES: c1cccc(c1)c1sc(c(c1)C(=O)N)NC(=O)N
• Canonical SMILES: NC(=O)Nc1sc(cc1C(=O)N)c1ccccc1
• InChI: InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)
• InChIKey: PSVUSJKZJQMCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
• IUPAC传统名: 2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
• 别名: 2-[(Aminocarbonyl)amino]-5-phenyl-3-thiophenecarboxamide; (5-Phenyl-2-ureido)thiophene-3-carboxamide

登记号

• CAS号: 354811-10-2
• PubChem SID: 164232586
• PubChem CID: 6419765

理论计算性质

• Acid pKa: 10.182489
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9684117
• LogD (pH = 7.4): 1.9677402
• Log P: 1.9684203
• 摩尔折射率: 69.8621 cm^3
• 极化性: 26.966286 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P338250

An ureido-thiophenecarboxamide compound that acts as a potent inhibitor of IKK-2 (InhibitorVI).

参考文献

• Baxter, A., et al.: Bioorg. Med. Chem. Lett., 14, 2817, (2004)