2-amino-4-(pyridin-4-yl)thiophene-3-carboxamide

• ChemBase ID: 30634
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c1(c(csc1N)c1ccncc1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1c1ccncc1
• InChI: InChI=1S/C10H9N3OS/c11-9(14)8-7(5-15-10(8)12)6-1-3-13-4-2-6/h1-5H,12H2,(H2,11,14)
• InChIKey: HFXVMVQHZSNTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(pyridin-4-yl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-(pyridin-4-yl)thiophene-3-carboxamide
• Synonyms: 2-Amino-4-pyridin-4-yl-thiophene-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD05253025
• PubChem SID: 160993941
• PubChem CID: 1446105

CALCULATED PROPERTIES

• Acid pKa: 15.498303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98359525
• LogD (pH = 7.4): 1.0204551
• Log P: 1.020951
• Molar Refractivity: 59.0818 cm^3
• Polarizability: 23.005732 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false