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

• ChemBase ID: 231204
• Molecular Formular: C12H9N3OS2
• Molecular Mass: 275.34936
• Monoisotopic Mass: 275.01870392
• SMILES: c12c(nc(n(c1=O)N)S)scc2c1ccccc1
• Canonical SMILES: Nn1c(S)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C12H9N3OS2/c13-15-11(16)9-8(7-4-2-1-3-5-7)6-18-10(9)14-12(15)17/h1-6H,13H2,(H,14,17)
• InChIKey: KXVIZSQJJHTIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988739
• PubChem SID: 164287114
• PubChem CID: 2435333

CALCULATED PROPERTIES

• Acid pKa: 6.37677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0074532
• LogD (pH = 7.4): 2.240449
• Log P: 3.0575395
• Molar Refractivity: 76.5442 cm^3
• Polarizability: 29.11944 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.786

Product Information

• Purity: 95%