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

• ChemBase ID: 231658
• Molecular Formular: C12H8N2OS2
• Molecular Mass: 260.33472
• Monoisotopic Mass: 260.00780489
• SMILES: n1(c(nc2c(c1=O)ccs2)S)c1ccccc1
• Canonical SMILES: Sc1nc2sccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C12H8N2OS2/c15-11-9-6-7-17-10(9)13-12(16)14(11)8-4-2-1-3-5-8/h1-7H,(H,13,16)
• InChIKey: BUTKVAMNFGFTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978460
• PubChem SID: 164287568
• PubChem CID: 2431985

CALCULATED PROPERTIES

• Acid pKa: 5.7862797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4296606
• LogD (pH = 7.4): 2.5632772
• Log P: 3.5884244
• Molar Refractivity: 71.5982 cm^3
• Polarizability: 26.534662 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%