5-cyano-3,4-diphenylthiophene-2-carboxamide

• ChemBase ID: 86055
• Molecular Formular: C18H12N2OS
• Molecular Mass: 304.36568
• Monoisotopic Mass: 304.06703401
• SMILES: s1c(c(c2ccccc2)c(c1C#N)c1ccccc1)C(=O)N
• Canonical SMILES: N#Cc1sc(c(c1c1ccccc1)c1ccccc1)C(=O)N
• InChI: InChI=1S/C18H12N2OS/c19-11-14-15(12-7-3-1-4-8-12)16(17(22-14)18(20)21)13-9-5-2-6-10-13/h1-10H,(H2,20,21)
• InChIKey: PSFCBYXIKLWBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-3,4-diphenylthiophene-2-carboxamide
• IUPAC Traditional name: 5-cyano-3,4-diphenylthiophene-2-carboxamide
• Synonyms: 5-cyano-3,4-diphenylthiophene-2-carboxamide

Database IDs

• CAS Number: 70541-98-9
• MDL Number: MFCD00068190
• PubChem SID: 162073171
• PubChem CID: 2740149

CALCULATED PROPERTIES

• Acid pKa: 14.023185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.019754
• LogD (pH = 7.4): 4.019754
• Log P: 4.019754
• Molar Refractivity: 87.8044 cm^3
• Polarizability: 35.637585 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%