7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 95211-71-5
• Molecular Formula: C₁₁H₁₂N₂OS
• Molecular Weight: 220.295
• DSSTox Substance ID: DTXSID20915066
• Mol file: 95211-71-5.mol

Synonyms:95211-71-5;7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one;7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;BRN 5338843;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;MFCD01910044;(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-7-methyl-;5,6,7,8-Tetrahydro-7-methyl-(1)benzothieno(2,3-d)pyrimidin-4(1H)-one;7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol;[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-7-methyl-;Cambridge id 6158569;Oprea1_083488;Oprea1_730510;SCHEMBL14459794;DTXSID20915066;STK634620;[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one,5,6,7,8-tetrahydro-7-methyl-;AKOS000281409;AKOS005566400;AKOS016042959;CCG-237901;LS-41036;EU-0038425;EN300-17087;AB00103080-01;Z56876394;F1142-3898;7-methyl-5,6,7,8-tetrahydro[1]benzothieno [2,3-d]pyrimidin-4[3h]-one;7-Methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidin-4(3H)-one;11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one;11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2(7),5-trien-3-one

Chemical Property of 7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• Vapor Pressure: 2.89E-09mmHg at 25°C
• Melting Point: 242-244℃
• Boiling Point: 477.1°Cat760mmHg
• Flash Point: 242.3°C
• PSA: 73.99000
• Density: 1.52g/cm³
• LogP: 2.10940
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 220.06703418
• Heavy Atom Count: 15
• Complexity: 318

Purity/Quality:

99% ^*data from raw suppliers

7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=O)NC=N3

Technology Process of 7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

There total 3 articles about 7-methyl-5,6,7,8-tetrahydro[1]benzothieno[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: 80.0%

2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (95211-68-0) + orthoformic acid triethyl ester (122-51-0) → 7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine-4-one (95211-71-5)

Guidance literature:

In toluene;

Reference yield: 35.5%

2-amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-71-0) + formamide (77287-34-4,77287-35-5,60100-09-6) → 7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine-4-one (95211-71-5)

Guidance literature:

Heating;

Reference yield:

1-methylcyclohexan-4-one (589-92-4) → 7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine-4-one (95211-71-5)

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

upstream raw materials:

2-amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

formamide

2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

orthoformic acid triethyl ester

Downstream raw materials:

4-chloro-7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-b>pyrimidine

4-hydrazino-7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine

N-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-N'-(7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-hydrazine

4-[(7-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-hydrazonomethyl]-benzonitrile

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