2-(dodecylsulfanyl)-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 264954
• Molecular Formular: C27H36N2OS2
• Molecular Mass: 468.71754
• Monoisotopic Mass: 468.22690578
• SMILES: c12c(nc(n(c1=O)CC=C)SCCCCCCCCCCCC)scc2c1ccccc1
• Canonical SMILES: C=CCn1c(SCCCCCCCCCCCC)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C27H36N2OS2/c1-3-5-6-7-8-9-10-11-12-16-20-31-27-28-25-24(26(30)29(27)19-4-2)23(21-32-25)22-17-14-13-15-18-22/h4,13-15,17-18,21H,2-3,5-12,16,19-20H2,1H3
• InChIKey: WUISKZHNLHQARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dodecylsulfanyl)-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dodecylsulfanyl)-5-phenyl-3-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(dodecylsulfanyl)-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD14705682
• PubChem SID: 164320864
• PubChem CID: 47002332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.472518
• LogD (pH = 7.4): 9.472619
• Log P: 9.472621
• Molar Refractivity: 141.5013 cm^3
• Polarizability: 55.120293 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 10.056

Product Information

• Purity: 95%