1H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 63359
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: c12c([nH]cnc1=O)ccs2
• Canonical SMILES: O=c1nc[nH]c2c1scc2
• 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: 1H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 1H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: Thieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 16234-10-9
• MDL Number: MFCD03407527
• PubChem SID: 162029098
• PubChem CID: 2760611

CALCULATED PROPERTIES

• Acid pKa: 7.30291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1487905
• LogD (pH = 7.4): 0.82920116
• Log P: 1.155234
• Molar Refractivity: 39.3559 cm^3
• Polarizability: 13.932548 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%