6,7-dimethoxy-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43655
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: n1(c(=O)c2c([nH]c1=S)cc(c(c2)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=S)n(c2=O)c1ccccc1
• InChI: InChI=1S/C16H14N2O3S/c1-20-13-8-11-12(9-14(13)21-2)17-16(22)18(15(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,22)
• InChIKey: DKEYZNUDLQFDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 6,7-Dimethoxy-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 2,3-Dihydro-6,7-dimethoxy-3-phenyl-2-thioxo-1H-quinazolin-4-one

Database IDs

• CAS Number: 31485-66-2
• MDL Number: MFCD03145974
• PubChem SID: 162048418
• PubChem CID: 728875

CALCULATED PROPERTIES

• Acid pKa: 8.039921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2019205
• LogD (pH = 7.4): 3.1184418
• Log P: 3.203109
• Molar Refractivity: 89.3677 cm^3
• Polarizability: 33.655815 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319 °C; 317-319°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%