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

• ChemBase ID: 85196
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1(c(=O)c2c(nc1CC)scc2c1ccccc1)N
• Canonical SMILES: CCc1nc2scc(c2c(=O)n1N)c1ccccc1
• InChI: InChI=1S/C14H13N3OS/c1-2-11-16-13-12(14(18)17(11)15)10(8-19-13)9-6-4-3-5-7-9/h3-8H,2,15H2,1H3
• InChIKey: SIIVRAZFWLHCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-ethyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-2-ethyl-5-phenylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-amino-2-ethyl-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00705063
• PubChem SID: 162072312
• PubChem CID: 723149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7703016
• LogD (pH = 7.4): 2.771153
• Log P: 2.771164
• Molar Refractivity: 77.9028 cm^3
• Polarizability: 29.714127 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true