2-sulfanyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 34184
• Molecular Formular: C17H16N2O4S
• Molecular Mass: 344.38494
• Monoisotopic Mass: 344.083078
• SMILES: c1ccc2c(c1)c(=O)n(c(n2)S)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O4S/c1-21-13-8-10(9-14(22-2)15(13)23-3)19-16(20)11-6-4-5-7-12(11)18-17(19)24/h4-9H,1-3H3,(H,18,24)
• InChIKey: HUPPCSJXYSICNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanyl-3-(3,4,5-trimethoxyphenyl)quinazolin-4-one
• Synonyms: 2-Mercapto-3-(3,4,5-trimethoxyphenyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04046734
• PubChem SID: 160997491
• PubChem CID: 4774884

CALCULATED PROPERTIES

• Acid pKa: 5.9063387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0373173
• LogD (pH = 7.4): 2.1724381
• Log P: 3.1689727
• Molar Refractivity: 94.7221 cm^3
• Polarizability: 35.416527 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false