5-formylthiophene-2-carboxamide

• ChemBase ID: 239467
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: c1(sc(cc1)C=O)C(=O)N
• Canonical SMILES: O=Cc1ccc(s1)C(=O)N
• InChI: InChI=1S/C6H5NO2S/c7-6(9)5-2-1-4(3-8)10-5/h1-3H,(H2,7,9)
• InChIKey: JWXPJTJEKZFENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylthiophene-2-carboxamide
• IUPAC Traditional name: 5-formylthiophene-2-carboxamide
• Synonyms: 5-formylthiophene-2-carboxamide

Database IDs

• CAS Number: 59786-37-7
• MDL Number: MFCD12755846
• PubChem SID: 164295377
• PubChem CID: 12280017

CALCULATED PROPERTIES

• Acid pKa: 12.887861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58170927
• LogD (pH = 7.4): 0.5817105
• Log P: 0.58170927
• Molar Refractivity: 38.3944 cm^3
• Polarizability: 13.853467 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%; 98%