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

• ChemBase ID: 229990
• Molecular Formular: C15H12N2OS2
• Molecular Mass: 300.39858
• Monoisotopic Mass: 300.03910501
• SMILES: c12c(nc(n(c1=O)CC=C)S)scc2c1ccccc1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C15H12N2OS2/c1-2-8-17-14(18)12-11(10-6-4-3-5-7-10)9-20-13(12)16-15(17)19/h2-7,9H,1,8H2,(H,16,19)
• InChIKey: WRHGDDZSSQCHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00422117
• PubChem SID: 164285900
• PubChem CID: 1390888

CALCULATED PROPERTIES

• Acid pKa: 6.4838853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.269551
• LogD (pH = 7.4): 3.5455441
• Log P: 4.308941
• Molar Refractivity: 86.1195 cm^3
• Polarizability: 32.97748 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.803

Product Information

• Purity: 95%