3-amino-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230465
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: c12c(=O)n(cnc1scc2c1ccccc1)N
• Canonical SMILES: Nn1cnc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C12H9N3OS/c13-15-7-14-11-10(12(15)16)9(6-17-11)8-4-2-1-3-5-8/h1-7H,13H2
• InChIKey: GAEPLNQOHWWKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-5-phenylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01124542
• PubChem SID: 164286375
• PubChem CID: 700918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0213952
• LogD (pH = 7.4): 2.0219226
• Log P: 2.0219295
• Molar Refractivity: 68.7854 cm^3
• Polarizability: 26.02961 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.964

Product Information

• Purity: 95%