5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 260321
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c12c(c(c(s1)C(=O)N)C)c(=O)[nH]cn2
• Canonical SMILES: NC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C8H7N3O2S/c1-3-4-7(13)10-2-11-8(4)14-5(3)6(9)12/h2H,1H3,(H2,9,12)(H,10,11,13)
• InChIKey: SZXREMIPKYVHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

Database IDs

• MDL Number: MFCD05238199
• PubChem SID: 164316231
• PubChem CID: 734348

CALCULATED PROPERTIES

• Acid pKa: 9.789719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16761655
• LogD (pH = 7.4): 0.16612172
• Log P: 0.16768081
• Molar Refractivity: 53.0688 cm^3
• Polarizability: 18.44599 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): -0.672

Product Information

• Purity: 95%