3-ethyl-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231662
• Molecular Formular: C14H12N2OS2
• Molecular Mass: 288.38788
• Monoisotopic Mass: 288.03910501
• SMILES: c12c(nc(n(c1=O)CC)S)scc2c1ccccc1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C14H12N2OS2/c1-2-16-13(17)11-10(9-6-4-3-5-7-9)8-19-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)
• InChIKey: KJXBXAGTUNSNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Ethyl-2-mercapto-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03978456
• PubChem SID: 164287572
• PubChem CID: 711098

CALCULATED PROPERTIES

• Acid pKa: 6.474173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8944104
• LogD (pH = 7.4): 3.1661813
• Log P: 3.9344993
• Molar Refractivity: 81.7054 cm^3
• Polarizability: 31.373951 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.948

Product Information

• Purity: 95%