6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

Base Information

• Chemical Name: 6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
• CAS No.: 31485-66-2
• Molecular Formula: C16H14N2O3S
• Molecular Weight: 314.365
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50352546
• Wikidata: Q82129752
• ChEMBL ID: CHEMBL1371890
• Mol file: 31485-66-2.mol

Synonyms:31485-66-2;6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one;6,7-Dimethoxy-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone;6,7-dimethoxy-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one;6,7-dimethoxy-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one;Oprea1_523129;Oprea1_617255;MLS000677489;CHEMBL1371890;DTXSID50352546;HMS2588E13;MFCD03145974;STK030575;STK081022;AKOS001654606;AKOS002312582;FA-0609;SMR000271663;CS-0320411;EU-0081876;SR-01000535164;SR-01000535164-1;2-mercapto-6,7-dimethoxy-3-phenyl-4(3H)-quinazolinone;6,7-dimethoxy-3-phenyl-2-sulfanyl-4(3H)-quinazolinone;6,7-dimethoxy-3-phenyl-2-sulfanylquinazolin-4(3H)-one;6,7-Dimethoxy-3-phenyl-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one

Chemical Property of 6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

Chemical Property:

• Melting Point: 317～319℃
• Boiling Point: 476.2±55.0 °C(Predicted)
• PKA: 10?+-.0.20(Predicted)
• PSA: 88.34000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 3.06550
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 314.07251349
• Heavy Atom Count: 22
• Complexity: 439

Purity/Quality:

98%min ^*data from raw suppliers

2,3-Dihydro-6,7-dimethoxy-3-phenyl-2-thioxo-1H-quinazolin-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)C3=CC=CC=C3)OC

Technology Process of 6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

There total 4 articles about 6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 89.0%

phenyl isothiocyanate (103-72-0) + 2-Amino-4,5-dimethoxybenzoic acid (5653-40-7) → 6,7-dimethoxy-4-oxo-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazoline (31485-66-2)

Guidance literature:

With triethylamine; In ethanol; for 3h; Reflux;

DOI:10.1002/chem.201905219

Reference yield: 70.0%

phenyl isothiocyanate (103-72-0) + 2-Amino-4,5-dimethoxybenzoic acid (5653-40-7) → 6,7-dimethoxy-3-phenyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one (31485-66-2)

Guidance literature:

In ethanol;

DOI:10.1080/14756366.2021.1972992

Reference yield: 63.0%

methyl 2-amino-4,5-dimethoxybenzoate (26759-46-6) + phenyl isothiocyanate (103-72-0) → 6,7-dimethoxy-4-oxo-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazoline (31485-66-2)

Guidance literature:

With triethylamine; In acetonitrile; at 175 ℃; for 0.5h; Microwave irradiation; Sealed vial;

DOI:10.1016/j.ejmech.2011.10.040

upstream raw materials:

phenyl isothiocyanate

2-Amino-4,5-dimethoxybenzoic acid

methyl 2-amino-4,5-dimethoxybenzoate

Downstream raw materials:

2-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methylthio)-6,7-dimethoxy-3-phenylquinazolin-4(3H)-one

6,7-dimethoxy-2-((1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl)methylthio)-3-phenylquinazolin-4(3H)-one

C₂₃H₁₇N₃O₇S

C₂₂H₂₀N₄O₅S₂

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