5-amino-4-cyano-3-methylthiophene-2-carboxamide

• ChemBase ID: 26355
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(c(sc(c1C)C(=O)N)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C7H7N3OS/c1-3-4(2-8)7(10)12-5(3)6(9)11/h10H2,1H3,(H2,9,11)
• InChIKey: DZIJAMQPHHDKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-cyano-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-amino-4-cyano-3-methylthiophene-2-carboxamide
• Synonyms: 5-Amino-4-cyano-3-methylthiophene-2-carboxamide

Database IDs

• CAS Number: 350997-07-8
• MDL Number: MFCD01993629
• PubChem SID: 160989662
• PubChem CID: 3773498

CALCULATED PROPERTIES

• Acid pKa: 14.65887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44335502
• LogD (pH = 7.4): 0.4433551
• Log P: 0.44335508
• Molar Refractivity: 46.6494 cm^3
• Polarizability: 16.661238 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false