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

• ChemBase ID: 234527
• Molecular Formular: C15H12N2OS2
• Molecular Mass: 300.39858
• Monoisotopic Mass: 300.03910501
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)scc2C1CC1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1c1ccccc1)C1CC1
• InChI: InChI=1S/C15H12N2OS2/c18-14-12-11(9-6-7-9)8-20-13(12)16-15(19)17(14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,19)
• InChIKey: QMUOKCMMPWWFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335187
• PubChem SID: 164290437
• PubChem CID: 2115218

CALCULATED PROPERTIES

• Acid pKa: 5.9087358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2408366
• LogD (pH = 7.4): 3.374557
• Log P: 4.3697076
• Molar Refractivity: 83.9868 cm^3
• Polarizability: 31.241665 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%