6-methyl-3-(2-phenylethyl)-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 115574
• Molecular Formular: C15H16N2OS2
• Molecular Mass: 304.43034
• Monoisotopic Mass: 304.07040514
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)CCc1ccccc1
• Canonical SMILES: CC1Cc2c(S1)c(=O)n(c(n2)S)CCc1ccccc1
• InChI: InChI=1S/C15H16N2OS2/c1-10-9-12-13(20-10)14(18)17(15(19)16-12)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)
• InChIKey: YQZCLBMVHPCVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(2-phenylethyl)-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-3-(2-phenylethyl)-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-mercapto-6-methyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986664
• PubChem SID: 162100107
• PubChem CID: 44116761

CALCULATED PROPERTIES

• Acid pKa: 6.7283998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2879608
• LogD (pH = 7.4): 2.6819718
• Log P: 3.3110557
• Molar Refractivity: 88.1118 cm^3
• Polarizability: 33.31266 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.116

Product Information

• Purity: 95+%