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

• ChemBase ID: 237628
• Molecular Formular: C20H15FN2OS2
• Molecular Mass: 382.4743032
• Monoisotopic Mass: 382.06098333
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)scc2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(=O)n(c(n2)S)CCc1ccccc1
• InChI: InChI=1S/C20H15FN2OS2/c21-15-8-6-14(7-9-15)16-12-26-18-17(16)19(24)23(20(25)22-18)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,25)
• InChIKey: PZCIRPZWLKXYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660499
• PubChem SID: 164293538
• PubChem CID: 3507592

CALCULATED PROPERTIES

• Acid pKa: 6.364487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.682509
• LogD (pH = 7.4): 4.91057
• Log P: 5.7335277
• Molar Refractivity: 106.5408 cm^3
• Polarizability: 40.616314 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.27

Product Information

• Purity: 95%