3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Base Information

• Chemical Name: 3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• CAS No.: 42062-91-9
• Molecular Formula: C13H14N2OS2
• Molecular Weight: 278.39
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50355658
• Wikidata: Q27183852
• ChEMBL ID: CHEMBL1444467
• Mol file: 42062-91-9.mol

Synonyms:42062-91-9;3-allyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;3-allyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one;3-Allyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;3-allyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;TimTec1_006458;3-(prop-2-en-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;Oprea1_774201;Oprea1_803523;MLS001210052;CHEMBL1444467;REGID_for_CID_812443;SCHEMBL21133292;DTXSID50355658;CHEBI:106052;HMS1552F12;HMS2821A16;MFCD01465989;STK830534;STL024104;AKOS000115890;AKOS000266880;3-(prop-2-en-1-yl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;SMR000514038;CS-0219072;EN300-03001;AE-848/33214052;SR-01000426530;SR-01000426530-1;Q27183852;Z55663717;F0239-0337;F9995-0025;3-Allyl-2-mercapto-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-b]pyrimidin-4-one;3-Allyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-;3-ALLYL-2-THIOXO-2,3,5,6,7,8-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDIN-4(1H)-ONE;3-Allyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;3-(Prop-2-en-1-yl)-2-sulfanylidene-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;4-(prop-2-en-1-yl)-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 3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Chemical Property:

• Vapor Pressure: 6.63E-09mmHg at 25°C
• Melting Point: 228-230℃
• Refractive Index: 1.693
• Boiling Point: 467.2°C at 760 mmHg
• Flash Point: 236.4°C
• PSA: 101.93000
• Density: 1.38g/cm³
• LogP: 2.81150
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 278.05475542
• Heavy Atom Count: 18
• Complexity: 399

Purity/Quality:

99% ^*data from raw suppliers

3-Allyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[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: C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3

Technology Process of 3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

There total 12 articles about 3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-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: 85.0%

ethyl 2-(3-allylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (42062-89-5) → 3-allyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (42062-91-9)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide;

DOI:10.17344/ACSI.2019.5571

Reference yield: 85.0%

N-allyl isothiocyanate (57-06-7,58391-87-0) + 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid (5936-58-3) → 3-(prop-2-en-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one (42062-91-9)

Guidance literature:

With acetic acid; at 120 ℃; for 0.333333h; Microwave irradiation;

DOI:10.13005/ojc/300209

Reference yield:

C14H18N2O2S2 → 3-(prop-2-en-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one (42062-91-9)

Guidance literature:

With potassium hydroxide; In ethanol; water; at 70 ℃; for 4h;

DOI:10.1016/j.bmcl.2016.03.013

upstream raw materials:

N-allyl isothiocyanate

2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

methyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

cyclohexanone

Downstream raw materials:

2-(2-(3-allyl-3,4,5,6,7,8-hexahydro-4-oxo-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylthio)acetamido)5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-methylene-2,3,6,7,8,9-hexahydrobenzo[b]thieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one

2-(bromomethyl)-5-oxo-2,3,4,5,6,7,8,9-octahydrobenzothieno<3,2-e>thiazolo<2,3-b>pyrimidine

2-methyl-2,3,6,7,8,9-hexahydro-benzo[4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5-one

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