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

• ChemBase ID: 114872
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: c12c(=O)[nH]cnc1ccs2
• Canonical SMILES: O=c1[nH]cnc2c1scc2
• InChI: InChI=1S/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)
• InChIKey: PZMKGWRBZNOIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: thieno[3,2-{d}]pyrimidin-4(3{H})-one; thieno[3,2-d]pyrimidin-4(3H)-one; Thieno[3,2-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 16234-10-9
• MDL Number: MFCD00122140; MFCD03407527
• PubChem SID: 162100025
• PubChem CID: 2760611

CALCULATED PROPERTIES

• Acid pKa: 9.539691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6372399
• LogD (pH = 7.4): 0.6349172
• Log P: 0.6376232
• Molar Refractivity: 39.7893 cm^3
• Polarizability: 13.741982 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Partition Coefficient: -0.365
• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%; 95+%