5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 331761-45-6
• Molecular Formula: C₁₂H₇ClN₂OS
• Molecular Weight: 262.719
• European Community (EC) Number: 808-657-2
• Mol file: 331761-45-6.mol

Synonyms:5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one;331761-45-6;5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one;5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one;IFLab1_005901;SCHEMBL2368460;HMS1428M05;MFCD01038374;STK108985;STK841953;AKOS000273110;AKOS005625475;CCG-274151;IDI1_011304;NCGC00328318-01;CS-0236872;EN300-17460;5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-ol;AB00296336-03;AR-434/11480690;Z56943342;F1405-0255

Chemical Property of 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.9967617
• Heavy Atom Count: 17
• Complexity: 341

Purity/Quality:

99%, ^*data from raw suppliers

5-(4-CHLOROPHENYL)-3H,4H-THIENO[2,3-D]PYRIMIDIN-4-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CSC3=C2C(=O)NC=N3)Cl

Technology Process of 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one

There total 6 articles about 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-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: 87.0%

ethyl 2-amino-4-chlorophenyl-thiophene-3-carboxylate (65234-09-5) + formamide (77287-34-4,77287-35-5,60100-09-6) → 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one (331761-45-6)

Guidance literature:

at 180 ℃; for 18h;

DOI:10.1021/acs.jmedchem.8b01391

Reference yield:

para-chloroacetophenone (99-91-2) → 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one (331761-45-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur; triethylamine / diethyl ether / 12 h / 20 °C

2: 24 h / 160 - 170 °C

With sulfur; triethylamine; In diethyl ether;

DOI:10.1016/j.ejmech.2010.12.025

Reference yield:

2-[1-(4-chlorophenyl)ethylidene]malononitrile (3111-60-2) → 5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one (331761-45-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur; sodium hydrogencarbonate / tetrahydrofuran

2: Reflux

With sodium hydrogencarbonate; sulfur; In tetrahydrofuran;

DOI:10.1016/j.ejmech.2014.08.056

upstream raw materials:

para-chloroacetophenone

ethyl 2-amino-4-chlorophenyl-thiophene-3-carboxylate

formamide

formic acid

Downstream raw materials:

3-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]thio}propanoic acid

C₁₂H₇ClN₂S₂

C₁₆H₁₃ClN₂O₂S₂

C₁₈H₁₇ClN₂O₂S₂

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