5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 300142
• Molecular Formular: C10H6N2O2S
• Molecular Mass: 218.23184
• Monoisotopic Mass: 218.01499844
• SMILES: c1cc(oc1)c1csc2c1c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1c(cs2)c1ccco1
• InChI: InChI=1S/C10H6N2O2S/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)
• InChIKey: JTIBBSSPYDCKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(2-Furyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11570874

CALCULATED PROPERTIES

• Acid pKa: 9.721915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3784963
• LogD (pH = 7.4): 1.3768393
• Log P: 1.3786517
• Molar Refractivity: 56.6922 cm^3
• Polarizability: 21.5143 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• 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%