5-cyano-4-methyl-3-phenylthiophene-2-carboxamide

• ChemBase ID: 41702
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(sc(c(c1c1ccccc1)C)C#N)C(=O)N
• Canonical SMILES: N#Cc1sc(c(c1C)c1ccccc1)C(=O)N
• InChI: InChI=1S/C13H10N2OS/c1-8-10(7-14)17-12(13(15)16)11(8)9-5-3-2-4-6-9/h2-6H,1H3,(H2,15,16)
• InChIKey: ZTZHNCQVFOLOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-4-methyl-3-phenylthiophene-2-carboxamide
• IUPAC Traditional name: 5-cyano-4-methyl-3-phenylthiophene-2-carboxamide
• Synonyms: 5-Cyano-4-methyl-3-phenyl-2-thiophenecarboxamide

Database IDs

• CAS Number: 70541-99-0
• MDL Number: MFCD03425789
• PubChem SID: 162046465
• PubChem CID: 2764074

CALCULATED PROPERTIES

• Acid pKa: 13.850757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8859499
• LogD (pH = 7.4): 2.88595
• Log P: 2.8859499
• Molar Refractivity: 67.7094 cm^3
• Polarizability: 26.380455 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%