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

• ChemBase ID: 233505
• Molecular Formular: C20H16N2OS2
• Molecular Mass: 364.48384
• Monoisotopic Mass: 364.07040514
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)scc2c1ccccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N2OS2/c23-19-17-16(15-9-5-2-6-10-15)13-25-18(17)21-20(24)22(19)12-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,21,24)
• InChIKey: NMTKLFPPZHWUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623508
• PubChem SID: 164289415
• PubChem CID: 2398065

CALCULATED PROPERTIES

• Acid pKa: 6.5478363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.556758
• LogD (pH = 7.4): 4.861398
• Log P: 5.5908256
• Molar Refractivity: 106.3244 cm^3
• Polarizability: 40.98586 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.126

Product Information

• Purity: 95%