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

• ChemBase ID: 298039
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c1ccc(cc1)c1csc2c1c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C12H8N2OS/c15-11-10-9(8-4-2-1-3-5-8)6-16-12(10)14-7-13-11/h1-7H,(H,13,14,15)
• InChIKey: OLGMRBGIXZANNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-Phenylthieno[2,3-d]pyrimidin-4-one; 5-苯基噻吩[2,3-d]嘧啶-4-酮

Database IDs

• MDL Number: MFCD01680461
• PubChem SID: 180683570
• PubChem CID: 215639

CALCULATED PROPERTIES

• Acid pKa: 9.767357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3182313
• LogD (pH = 7.4): 2.3167741
• Log P: 2.3184052
• Molar Refractivity: 64.3013 cm^3
• Polarizability: 24.602674 Å^3
• Polar Surface Area: 41.46 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%