4-methylthiophene-2-carboxamide

• ChemBase ID: 92896
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: s1cc(cc1C(=O)N)C
• Canonical SMILES: Cc1cc(sc1)C(=O)N
• InChI: InChI=1S/C6H7NOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H2,7,8)
• InChIKey: KESQGXHWTOVOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylthiophene-2-carboxamide
• IUPAC Traditional name: 4-methylthiophene-2-carboxamide
• Synonyms: 4-methylthiophene-2-carboxamide; 4-Methylthiophene-2-carboxamide 97%

Database IDs

• CAS Number: 83933-16-8
• MDL Number: MFCD06657971
• PubChem SID: 162079594
• PubChem CID: 2795529

CALCULATED PROPERTIES

• Acid pKa: 13.89047
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2501888
• LogD (pH = 7.4): 1.250189
• Log P: 1.2501888
• Molar Refractivity: 37.0675 cm^3
• Polarizability: 13.629193 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%