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

• ChemBase ID: 234033
• Molecular Formular: C13H9FN2OS2
• Molecular Mass: 292.3517632
• Monoisotopic Mass: 292.01403314
• SMILES: c12c(nc(n(c1=O)C)S)scc2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(=O)n(c(n2)S)C
• InChI: InChI=1S/C13H9FN2OS2/c1-16-12(17)10-9(6-19-11(10)15-13(16)18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,18)
• InChIKey: WIRTYTHHMNNGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(4-fluorophenyl)-2-mercapto-3-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03982621
• PubChem SID: 164289943
• PubChem CID: 1133684

CALCULATED PROPERTIES

• Acid pKa: 6.2073493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.649071
• LogD (pH = 7.4): 2.8275056
• Log P: 3.7203932
• Molar Refractivity: 77.1732 cm^3
• Polarizability: 29.206112 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%