3-methoxythiophene-2-carboxamide

• ChemBase ID: 271213
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(c(ccs1)OC)C(=O)N
• Canonical SMILES: COc1ccsc1C(=O)N
• InChI: InChI=1S/C6H7NO2S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H2,7,8)
• InChIKey: GJMQULWNKQLTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxythiophene-2-carboxamide
• IUPAC Traditional name: 3-methoxythiophene-2-carboxamide
• Synonyms: 3-methoxythiophene-2-carboxamide

Database IDs

• MDL Number: MFCD01680278
• PubChem SID: 164327123
• PubChem CID: 593881

CALCULATED PROPERTIES

• Acid pKa: 13.2784395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5790962
• LogD (pH = 7.4): 0.57909673
• Log P: 0.5790962
• Molar Refractivity: 38.4895 cm^3
• Polarizability: 14.436709 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.518

Product Information

• Purity: 95%