5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide

• ChemBase ID: 26356
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c1(sc(c(c1C)C#N)N)C(=O)N(C)C
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C9H11N3OS/c1-5-6(4-10)8(11)14-7(5)9(13)12(2)3/h11H2,1-3H3
• InChIKey: ZWMYVHMLPWMQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide
• Synonyms: 5-Amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide

Database IDs

• CAS Number: 438457-01-3
• MDL Number: MFCD01921510
• PubChem SID: 160989663
• PubChem CID: 3773499

CALCULATED PROPERTIES

• Acid pKa: 18.022697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8907072
• LogD (pH = 7.4): 0.8907072
• Log P: 0.8907072
• Molar Refractivity: 56.4428 cm^3
• Polarizability: 20.306879 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false