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

• ChemBase ID: 251324
• Molecular Formular: C15H14N2OS2
• Molecular Mass: 302.41446
• Monoisotopic Mass: 302.05475508
• SMILES: c12c(nc(n(c1=O)C(C)C)S)scc2c1ccccc1
• Canonical SMILES: CC(n1c(S)nc2c(c1=O)c(cs2)c1ccccc1)C
• InChI: InChI=1S/C15H14N2OS2/c1-9(2)17-14(18)12-11(10-6-4-3-5-7-10)8-20-13(12)16-15(17)19/h3-9H,1-2H3,(H,16,19)
• InChIKey: ZQSOZDIRAREZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-(propan-2-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-isopropyl-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-isopropyl-2-mercapto-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD08271815
• PubChem SID: 164307234
• PubChem CID: 7131687

CALCULATED PROPERTIES

• Acid pKa: 6.502574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3134227
• LogD (pH = 7.4): 3.5975628
• Log P: 4.351074
• Molar Refractivity: 86.1242 cm^3
• Polarizability: 33.216995 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%