5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230418
• Molecular Formular: C12H8N2OS2
• Molecular Mass: 260.33472
• Monoisotopic Mass: 260.00780489
• SMILES: c12c(c(=O)[nH]c(n1)S)c(cs2)c1ccccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C12H8N2OS2/c15-10-9-8(7-4-2-1-3-5-7)6-17-11(9)14-12(16)13-10/h1-6H,(H2,13,14,15,16)
• InChIKey: KDJLLIJKLJMQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-phenyl-2-sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03656342
• PubChem SID: 164286328
• PubChem CID: 700913

CALCULATED PROPERTIES

• Acid pKa: 6.4192004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3087935
• LogD (pH = 7.4): 2.5581987
• Log P: 3.354015
• Molar Refractivity: 72.0601 cm^3
• Polarizability: 27.688946 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%