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

• ChemBase ID: 234786
• Molecular Formular: C14H11FN2OS2
• Molecular Mass: 306.3783432
• Monoisotopic Mass: 306.0296832
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)F)S)sc(c2C)C
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C14H11FN2OS2/c1-7-8(2)20-12-11(7)13(18)17(14(19)16-12)10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H,16,19)
• InChIKey: QIGYSHUNXHHHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944950
• PubChem SID: 164290696
• PubChem CID: 968822

CALCULATED PROPERTIES

• Acid pKa: 5.7453756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7136555
• LogD (pH = 7.4): 3.8547966
• Log P: 4.8904085
• Molar Refractivity: 81.9121 cm^3
• Polarizability: 29.756884 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.651

Product Information

• Purity: 95%