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

• ChemBase ID: 124181
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C9H8N2O2S/c1-6(12)4-11-5-10-7-2-3-14-8(7)9(11)13/h2-3,5H,4H2,1H3
• InChIKey: ZBATUWIFHGBGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-oxopropyl)thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(2-oxopropyl)thieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• PubChem SID: 162218534
• PubChem CID: 33277848

CALCULATED PROPERTIES

• Acid pKa: 18.782364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66878635
• LogD (pH = 7.4): 0.6689065
• Log P: 0.66890806
• Molar Refractivity: 54.3217 cm^3
• Polarizability: 19.350979 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true