5-(pyridin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 82542
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: s1c(ccc1c1ncccc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
• InChIKey: BPSZHKPVINNIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(pyridin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-(2-Pyridyl)thiophene-2-carboxamide

Database IDs

• CAS Number: 175202-40-1
• MDL Number: MFCD00085163
• PubChem SID: 162069661
• PubChem CID: 2778719

CALCULATED PROPERTIES

• Acid pKa: 13.66896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5468141
• LogD (pH = 7.4): 1.548851
• Log P: 1.5488769
• Molar Refractivity: 54.4177 cm^3
• Polarizability: 21.89077 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197°C

Product Information

• Purity: 97%