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

• ChemBase ID: 231656
• Molecular Formular: C14H12N2OS2
• Molecular Mass: 288.38788
• Monoisotopic Mass: 288.03910501
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)nc(n(c2=O)c1ccccc1)S
• InChI: InChI=1S/C14H12N2OS2/c1-2-10-8-11-12(19-10)15-14(18)16(13(11)17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,18)
• InChIKey: PCAXCVXHDZNKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Ethyl-2-mercapto-3-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03011630
• PubChem SID: 164287566
• PubChem CID: 2431979

CALCULATED PROPERTIES

• Acid pKa: 5.910345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.551527
• LogD (pH = 7.4): 3.6845305
• Log P: 4.678854
• Molar Refractivity: 81.1785 cm^3
• Polarizability: 30.131372 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.57

Product Information

• Purity: 95%