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

• ChemBase ID: 118887
• Molecular Formular: C15H11FN2OS2
• Molecular Mass: 318.3890432
• Monoisotopic Mass: 318.0296832
• SMILES: c12c(nc(n(c1=O)CC=C)S)scc2c1ccc(cc1)F
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C15H11FN2OS2/c1-2-7-18-14(19)12-11(8-21-13(12)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20)
• InChIKey: FDCXRUNDCJPKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978455; MFCD01911477
• PubChem SID: 162102984
• PubChem CID: 722213

CALCULATED PROPERTIES

• Acid pKa: 6.264936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3883533
• LogD (pH = 7.4): 3.5830905
• Log P: 4.451643
• Molar Refractivity: 86.3359 cm^3
• Polarizability: 32.633545 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Partition Coefficient: 3.488
• Hydrophobicity(logP): 3.947

Product Information

• Purity: 95%; 95+%