3-ethyl-5-methyl-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 249074
• Molecular Formular: C15H14N2OS2
• Molecular Mass: 302.41446
• Monoisotopic Mass: 302.05475508
• SMILES: c12c(nc(n(c1=O)CC)S)sc(c2C)c1ccccc1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(C)c(s2)c1ccccc1
• InChI: InChI=1S/C15H14N2OS2/c1-3-17-14(18)11-9(2)12(10-7-5-4-6-8-10)20-13(11)16-15(17)19/h4-8H,3H2,1-2H3,(H,16,19)
• InChIKey: FEEDJVIEAUEBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-methyl-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-5-methyl-6-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-ethyl-2-mercapto-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655610
• PubChem SID: 164304984
• PubChem CID: 4844773

CALCULATED PROPERTIES

• Acid pKa: 6.5301995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4090247
• LogD (pH = 7.4): 3.705602
• Log P: 4.444627
• Molar Refractivity: 86.5307 cm^3
• Polarizability: 33.135178 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.967

Product Information

• Purity: 95%