2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl}phenyl acetate

• ChemBase ID: 299982
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: CC(=O)Oc1ccccc1c1csc2c1c(=O)[nH]cn2
• Canonical SMILES: CC(=O)Oc1ccccc1c1csc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C14H10N2O3S/c1-8(17)19-11-5-3-2-4-9(11)10-6-20-14-12(10)13(18)15-7-16-14/h2-7H,1H3,(H,15,16,18)
• InChIKey: FKFWGMGSNRHSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl}phenyl acetate
• IUPAC Traditional name: 2-{4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl}phenyl acetate
• Synonyms: 5-(2-Acetoxyphenyl)thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD22988940
• PubChem SID: 180685513
• PubChem CID: 73996311

CALCULATED PROPERTIES

• Acid pKa: 9.763062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9256094
• LogD (pH = 7.4): 1.9240062
• Log P: 1.9256661
• Molar Refractivity: 75.4337 cm^3
• Polarizability: 29.056242 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%