5-(4-fluorophenyl)-6-methyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231571
• Molecular Formular: C16H13FN2OS2
• Molecular Mass: 332.4156232
• Monoisotopic Mass: 332.04533327
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(c1ccc(cc1)F)c(s2)C
• InChI: InChI=1S/C16H13FN2OS2/c1-3-8-19-15(20)13-12(10-4-6-11(17)7-5-10)9(2)22-14(13)18-16(19)21/h3-7H,1,8H2,2H3,(H,18,21)
• InChIKey: AZDHSNJREIEDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-6-methyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-6-methyl-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Allyl-5-(4-fluoro-phenyl)-2-mercapto-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03976166
• PubChem SID: 164287481
• PubChem CID: 2239085

CALCULATED PROPERTIES

• Acid pKa: 6.328795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.042203
• LogD (pH = 7.4): 4.2576346
• Log P: 5.0975037
• Molar Refractivity: 91.3922 cm^3
• Polarizability: 34.39173 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%