2-amino-4-(thiophen-2-yl)thiophene-3-carboxamide

• ChemBase ID: 118113
• Molecular Formular: C9H8N2OS2
• Molecular Mass: 224.30262
• Monoisotopic Mass: 224.00780489
• SMILES: c1(c(csc1N)c1sccc1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1c1cccs1
• InChI: InChI=1S/C9H8N2OS2/c10-8(12)7-5(4-14-9(7)11)6-2-1-3-13-6/h1-4H,11H2,(H2,10,12)
• InChIKey: AOKUOQRFZXRQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(thiophen-2-yl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-(thiophen-2-yl)thiophene-3-carboxamide
• Synonyms: 5'-Amino-2,3'-bithiophene-4'-carboxamide

Database IDs

• CAS Number: 353772-94-8
• MDL Number: MFCD02176898
• PubChem SID: 162089451
• PubChem CID: 898663

CALCULATED PROPERTIES

• Acid pKa: 15.3322315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0157714
• LogD (pH = 7.4): 2.0157714
• Log P: 2.0157714
• Molar Refractivity: 58.1286 cm^3
• Polarizability: 22.584908 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.387

Product Information

• Purity: 95+%