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

• ChemBase ID: 234036
• Molecular Formular: C16H16N2OS2
• Molecular Mass: 316.44104
• Monoisotopic Mass: 316.07040514
• SMILES: c12c(c(=O)n(c(n1)S)CCc1ccccc1)cc(s2)CC
• Canonical SMILES: CCc1cc2c(s1)nc(n(c2=O)CCc1ccccc1)S
• InChI: InChI=1S/C16H16N2OS2/c1-2-12-10-13-14(21-12)17-16(20)18(15(13)19)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,20)
• InChIKey: IKXYRNSCOLECLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944342
• PubChem SID: 164289946
• PubChem CID: 3858012

CALCULATED PROPERTIES

• Acid pKa: 6.4652743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9951897
• LogD (pH = 7.4): 4.2626324
• Log P: 5.0340295
• Molar Refractivity: 90.7685 cm^3
• Polarizability: 33.625935 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.266

Product Information

• Purity: 95%