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

• ChemBase ID: 236913
• Molecular Formular: C14H12N2OS2
• Molecular Mass: 288.38788
• Monoisotopic Mass: 288.03910501
• SMILES: c12c(nc(n(c1=O)CC)S)sc(c2)c1ccccc1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C14H12N2OS2/c1-2-16-13(17)10-8-11(9-6-4-3-5-7-9)19-12(10)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)
• InChIKey: ZWWWCDAQXNJXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06254223
• PubChem SID: 164292823
• PubChem CID: 3856564

CALCULATED PROPERTIES

• Acid pKa: 6.459217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8899076
• LogD (pH = 7.4): 3.1552932
• Log P: 3.9312053
• Molar Refractivity: 81.4895 cm^3
• Polarizability: 31.379463 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.768

Product Information

• Purity: 95%