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

• ChemBase ID: 234069
• Molecular Formular: C15H13FN2O2S2
• Molecular Mass: 336.4043232
• Monoisotopic Mass: 336.04024789
• SMILES: c12c(nc(n(c1=O)CCOC)S)scc2c1ccc(cc1)F
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C15H13FN2O2S2/c1-20-7-6-18-14(19)12-11(8-22-13(12)17-15(18)21)9-2-4-10(16)5-3-9/h2-5,8H,6-7H2,1H3,(H,17,21)
• InChIKey: SPOQUKDVEPJHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263764
• PubChem SID: 164289979
• PubChem CID: 3603773

CALCULATED PROPERTIES

• Acid pKa: 6.261247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6096013
• LogD (pH = 7.4): 2.8032417
• Log P: 3.6734178
• Molar Refractivity: 88.2167 cm^3
• Polarizability: 33.595505 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.26

Product Information

• Purity: 95%