3-amino-5-(4-fluorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231856
• Molecular Formular: C12H8FN3OS
• Molecular Mass: 261.2748232
• Monoisotopic Mass: 261.03721111
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(=O)n(cn2)N
• InChI: InChI=1S/C12H8FN3OS/c13-8-3-1-7(2-4-8)9-5-18-11-10(9)12(17)16(14)6-15-11/h1-6H,14H2
• InChIKey: NJWGPDNPKTVSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01917827
• PubChem SID: 164287766
• PubChem CID: 1537257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1641452
• LogD (pH = 7.4): 2.1646252
• Log P: 2.1646314
• Molar Refractivity: 69.0018 cm^3
• Polarizability: 25.714582 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%