5-cyanothiophene-2-carboxamide

• ChemBase ID: 814524
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: s1c(ccc1C#N)C(=O)N
• Canonical SMILES: N#Cc1ccc(s1)C(=O)N
• InChI: InChI=1S/C6H4N2OS/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,(H2,8,9)
• InChIKey: GTNSHAGOOXGCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyanothiophene-2-carboxamide
• IUPAC Traditional name: 5-cyanothiophene-2-carboxamide
• Synonyms: 5-cyanothiophene-2-carboxamide

Database IDs

• CAS Number: 67808-45-1

CALCULATED PROPERTIES

• Acid pKa: 12.917061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7253031
• LogD (pH = 7.4): 0.72530425
• Log P: 0.7253031
• Molar Refractivity: 37.532 cm^3
• Polarizability: 13.766113 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%