5-cyano-2-methyl-N-phenyl-6-sulfanylpyridine-3-carboxamide

• ChemBase ID: 244890
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(C(=O)Nc2ccccc2)cc(c(nc1C)S)C#N
• Canonical SMILES: N#Cc1cc(C(=O)Nc2ccccc2)c(nc1S)C
• InChI: InChI=1S/C14H11N3OS/c1-9-12(7-10(8-15)14(19)16-9)13(18)17-11-5-3-2-4-6-11/h2-7H,1H3,(H,16,19)(H,17,18)
• InChIKey: JBCJJMFKFZTZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-methyl-N-phenyl-6-sulfanylpyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-2-methyl-N-phenyl-6-sulfanylpyridine-3-carboxamide
• Synonyms: 5-cyano-6-mercapto-2-methyl-N-phenylnicotinamide

Database IDs

• MDL Number: MFCD06382877
• PubChem SID: 164300800
• PubChem CID: 2311379

CALCULATED PROPERTIES

• Acid pKa: 7.130418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.512916
• LogD (pH = 7.4): 2.095445
• Log P: 2.5225892
• Molar Refractivity: 78.071 cm^3
• Polarizability: 28.69982 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%