Ethyl 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 42062-89-5
• Molecular Formula: C15H20N2O2S2
• Molecular Weight: 324.468
• NSC Number: 325678
• DSSTox Substance ID: DTXSID10365339
• ChEMBL ID: CHEMBL3827957
• Mol file: 42062-89-5.mol

Synonyms:42062-89-5;ETHYL 2-(PROP-2-ENYLTHIOCARBAMOYLAMINO)-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLATE;NSC325678;CBDivE_005240;CHEMBL3827957;DTXSID10365339;STK869900;AKOS000281968;NSC-325678;Ethyl 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;N'-Allyl-N-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]carbamimidothioic acid;ethyl 2-[(prop-2-en-1-ylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property of Ethyl 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property:

• Vapor Pressure: 4.58E-09mmHg at 25°C
• Boiling Point: 471.6°Cat760mmHg
• Flash Point: 239°C
• Density: 1.257g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 324.09662023
• Heavy Atom Count: 21
• Complexity: 403

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCC=C

Technology Process of Ethyl 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

There total 6 articles about Ethyl 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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: 82.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + N-allyl isothiocyanate (57-06-7,58391-87-0) → ethyl 2-(3-allylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (42062-89-5)

Guidance literature:

In ethanol; Heating;

DOI:10.1023/B:COHC.0000003515.53486.4d

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + ethyl 2-cyanoacetate (105-56-6) + N-allyl isothiocyanate (57-06-7,58391-87-0) → ethyl 2-(3-allylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (42062-89-5)

Guidance literature:

cyclohexanone; ethyl 2-cyanoacetate; With morpholine; sulfur; In ethanol; at 60 ℃;

N-allyl isothiocyanate; In ethanol; at 85 ℃;

DOI:10.17344/ACSI.2019.5571

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → ethyl 2-(3-allylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (42062-89-5)

Guidance literature:

Multi-step reaction with 2 steps

1: morpholine; sulfur / ethanol / 0 °C

2: ethanol / 85 °C

With morpholine; sulfur; In ethanol;

DOI:10.1016/j.bmc.2016.07.013

upstream raw materials:

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

N-allyl isothiocyanate

cyclohexanone

ethyl 2-cyanoacetate

Downstream raw materials:

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

2-(Methylcarboxymethylthio)-3-allyl-4,5,6,7-tetrahydro-benzothiopheno<3,2-e>-3,4H-pyrimidin-4-on

3-allyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

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

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