3-ethyl-5-(4-fluorophenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 249076
• Molecular Formular: C15H13FN2OS2
• Molecular Mass: 320.4049232
• Monoisotopic Mass: 320.04533327
• SMILES: c12c(nc(n(c1=O)CC)S)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(c1ccc(cc1)F)c(s2)C
• InChI: InChI=1S/C15H13FN2OS2/c1-3-18-14(19)12-11(9-4-6-10(16)7-5-9)8(2)21-13(12)17-15(18)20/h4-7H,3H2,1-2H3,(H,17,20)
• InChIKey: ZJQOTYHVESHJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-(4-fluorophenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-5-(4-fluorophenyl)-6-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-ethyl-5-(4-fluorophenyl)-2-mercapto-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06254208
• PubChem SID: 164304986
• PubChem CID: 4738092

CALCULATED PROPERTIES

• Acid pKa: 6.3146877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6661544
• LogD (pH = 7.4): 3.8767548
• Log P: 4.723062
• Molar Refractivity: 86.9781 cm^3
• Polarizability: 32.79866 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.901

Product Information

• Purity: 95%