Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 5919-29-9
• Molecular Formula: C₁₃H₁₇NO₃S
• Molecular Weight: 267.349
• Hs Code.: 2934999090
• NSC Number: 158556
• DSSTox Substance ID: DTXSID40207930
• Nikkaji Number: J308.066H
• Wikidata: Q83081948
• Mol file: 5919-29-9.mol

Synonyms:5919-29-9;ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-acetamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;BRN 1318072;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(acetylamino)-, ethyl ester;Ethyl 4,5,6,7-tetrahydro-2-(acetylamino)benzo(b)thiophene-3-carboxylate;ETHYL2-ACETAMIDO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE;2-Acetylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester;2-Acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl ester;ETHYL 2-ACETAMIDO-4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE-3-CARBOXYLATE;NSC158556;Maybridge1_003576;Oprea1_349745;Oprea1_464538;SCHEMBL2306161;HMS551K12;DTXSID40207930;BBL008140;MFCD00087275;STK174433;AKOS000281303;ethyl 2-(acetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;BS-4872;CCG-103286;NSC 158556;NSC-158556;LS-41152;CS-0222432;FT-0684231;EN300-111108;AE-641/01967059;SR-01000418167;SR-01000418167-1;2-acetylamino-3-carbethoxy-4,5-tetramethylenethiophene;BRD-K53971451-001-01-5;Z27680610;ethyl 2-acetamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate;ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxylate;ethyl 2-acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;2-Acetylamino-4, 5, 6, 7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

Chemical Property of Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property:

• Vapor Pressure: 7.39E-10mmHg at 25°C
• Melting Point: 119-120 °C
• Boiling Point: 492.9°Cat760mmHg
• PKA: 14.33±0.20(Predicted)
• Flash Point: 251.9°C
• PSA: 83.64000
• Density: 1.253g/cm³
• LogP: 2.83500
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 267.09291458
• Heavy Atom Count: 18
• Complexity: 334

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl2-(Acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

There total 9 articles about Ethyl 2-(acetylamino)-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: 100.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + acetic anhydride (108-24-7) → ethyl 2-acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (5919-29-9)

Guidance literature:

In acetic acid; at 85 ℃; for 24h;

Reference yield: 96.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + acetyl chloride (75-36-5) → ethyl 2-acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (5919-29-9)

Guidance literature:

With dmap; In tetrahydrofuran; at 20 ℃; for 2h;

Reference yield: 92.0%

→ ethyl 2-acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (5919-29-9)

Guidance literature:

upstream raw materials:

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

acetic anhydride

acetyl chloride

ethyl 2-cyanoacetate

Downstream raw materials:

2-methyl-3-p-tolyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

2-Methyl-5,6,7,8-tetrahydro-4H-<1>benzothieno<2,3-d><1,3>oxazin-4-on

2-Acetylamino-3-ethoxycarbonyl-7-oxo-4,5,6,7-tetrahydrobenzothiophene

3-amino-2-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidin-4(3H)-one

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