ethyl 3-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate

• ChemBase ID: 251876
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c12c(ncn(c1=O)CCC(=O)OCC)sc(c2)c1ccccc1
• Canonical SMILES: CCOC(=O)CCn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C17H16N2O3S/c1-2-22-15(20)8-9-19-11-18-16-13(17(19)21)10-14(23-16)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3
• InChIKey: SXYCZGMNPPJQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl}propanoate
• Synonyms: ethyl 3-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate

Database IDs

• MDL Number: MFCD06470180
• PubChem SID: 164307786
• PubChem CID: 1698391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7562406
• LogD (pH = 7.4): 2.7564821
• Log P: 2.7564852
• Molar Refractivity: 89.2838 cm^3
• Polarizability: 34.587864 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%