3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231189
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N2O3S/c1-22-15-8-7-12(11-16(15)23-2)9-10-20-17(21)13-5-3-4-6-14(13)19-18(20)24/h3-8,11H,9-10H2,1-2H3,(H,19,24)
• InChIKey: AHPDQPJQSCAGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00126085
• PubChem SID: 164287099
• PubChem CID: 866364

CALCULATED PROPERTIES

• Acid pKa: 6.4086013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6364427
• LogD (pH = 7.4): 2.8809896
• Log P: 3.6818197
• Molar Refractivity: 97.8489 cm^3
• Polarizability: 36.380363 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.101

Product Information

• Purity: 95%