2-amino-N-methylthiophene-3-carboxamide

• ChemBase ID: 116227
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(c(scc1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccsc1N
• InChI: InChI=1S/C6H8N2OS/c1-8-6(9)4-2-3-10-5(4)7/h2-3H,7H2,1H3,(H,8,9)
• InChIKey: NQJGYNPZZDGYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-methylthiophene-3-carboxamide
• Synonyms: 2-amino-N-methylthiophene-3-carboxamide

Database IDs

• CAS Number: 252963-49-8
• MDL Number: MFCD11651563
• PubChem SID: 162101491
• PubChem CID: 20678887

CALCULATED PROPERTIES

• Acid pKa: 15.431327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8150727
• LogD (pH = 7.4): 0.81507415
• Log P: 0.81507415
• Molar Refractivity: 40.9992 cm^3
• Polarizability: 14.862217 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.14

Product Information

• Purity: 95+%