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

• ChemBase ID: 84924
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: [nH]1cnc2c(c1=O)ccs2
• Canonical SMILES: O=c1[nH]cnc2c1ccs2
• InChI: InChI=1S/C6H4N2OS/c9-5-4-1-2-10-6(4)8-3-7-5/h1-3H,(H,7,8,9)
• InChIKey: JEDVKUHCDPPWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14080-50-3
• MDL Number: MFCD00706456
• PubChem SID: 162072040
• PubChem CID: 2808547

CALCULATED PROPERTIES

• Acid pKa: 9.880676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6700973
• LogD (pH = 7.4): 0.66999185
• Log P: 0.6711797
• Molar Refractivity: 39.1651 cm^3
• Polarizability: 13.748697 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%