(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-methyl-2-thioxo-

Base Information

• Chemical Name: (1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-methyl-2-thioxo-
• CAS No.: 38201-61-5
• Molecular Formula: C₁₁H₁₂N₂OS₂
• Molecular Weight: 252.361
• Hs Code.: 2934999090
• NSC Number: 622287
• DSSTox Substance ID: DTXSID80191586
• Nikkaji Number: J359.388F
• Mol file: 38201-61-5.mol

Synonyms:38201-61-5;3-Methyl-2-thioxo-2,3,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(1H)-one;2-Mercapto-3-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-methyl-2-thioxo-;3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;3-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-Methyl-2,3,5,6,7,8-hexahydro-2-thioxo-(1)benzothieno(2,3-d)pyrimidin-4(1H)-one;NSC622287;Oprea1_482199;Oprea1_601285;DTXSID80191586;STK062135;STK830533;AKOS000115823;AKOS000269252;CCG-238939;NSC-622287;LS-41018;CS-0451920;EN300-03162;AG-690/36991101;Z56855193;(1)benzothieno(2,3-d)pyrimidin-4(1h)-one,2,3,5,6,7,8-hexahydro-3-methyl-2-thio;1,2,5,6,7,8-Hexahydro-3-methyl-2-thioxo[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;2-mercapto-3-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-methyl-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;4-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Chemical Property of (1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-methyl-2-thioxo-

Chemical Property:

• Vapor Pressure: 3.13E-08mmHg at 25°C
• Boiling Point: 448.3°Cat760mmHg
• Flash Point: 224.9°C
• PSA: 101.93000
• Density: 1.46g/cm³
• LogP: 2.16250
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 252.03910536
• Heavy Atom Count: 16
• Complexity: 347

Purity/Quality:

97% ^*data from raw suppliers

2-MERCAPTO-3-METHYL-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]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: CN1C(=O)C2=C(NC1=S)SC3=C2CCCC3

Technology Process of (1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-methyl-2-thioxo-

There total 9 articles about (1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-methyl-2-thioxo- 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%

2-(3-Methyl-thioureido)-4,5,6,7-tetrahydrobenzothiophen-3-carbonsaeureethylester (51486-13-6) → 3-Methyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (38201-61-5)

Guidance literature:

With sodium; In ethanol; for 0.166667h; Heating;

Reference yield: 72.0%

ethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (85716-87-6) + methylamine (74-89-5) → 3-Methyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (38201-61-5)

Guidance literature:

In ethanol; for 1h; Ambient temperature;

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) → 3-Methyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (38201-61-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / acetic acid / Heating

2: 89 percent / Na / ethanol / 0.17 h / Heating

With sodium; In ethanol; acetic acid;

upstream raw materials:

2-(3-Methyl-thioureido)-4,5,6,7-tetrahydrobenzothiophen-3-carbonsaeureethylester

2-amino-3-(N-methylcarboxamido)-4,5,6,7-tetrahydrobenzothiophene

thiourea

4-Imino-3-methyl-3,4,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione

Downstream raw materials:

(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid ethyl ester

(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid

3a-Ethoxy-4-methyl-2-phenyl-3a,4,6,7,8,9-hexahydro-3,10-dithia-4,10b-diaza-cyclopenta[a]fluorene-1,5-dione

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

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