5-formylthiophene-3-carboxamide

• ChemBase ID: 234915
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: c1(cc(sc1)C=O)C(=O)N
• Canonical SMILES: O=Cc1scc(c1)C(=O)N
• InChI: InChI=1S/C6H5NO2S/c7-6(9)4-1-5(2-8)10-3-4/h1-3H,(H2,7,9)
• InChIKey: WJJFUQBSWQDKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylthiophene-3-carboxamide
• IUPAC Traditional name: 5-formylthiophene-3-carboxamide
• Synonyms: 5-formylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD22369793
• PubChem SID: 164290825
• PubChem CID: 71755391

CALCULATED PROPERTIES

• Acid pKa: 13.846976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4492698
• LogD (pH = 7.4): 0.44926998
• Log P: 0.44926983
• Molar Refractivity: 38.6103 cm^3
• Polarizability: 13.848138 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%