Diethyl(acetylamino)(1-benzothiophen-3-ylmethyl)propanedioate

Base Information

• Chemical Name: Diethyl(acetylamino)(1-benzothiophen-3-ylmethyl)propanedioate
• CAS No.: 23906-20-9
• Molecular Formula: C18H21 N O5 S
• Molecular Weight: 363.428
• NSC Number: 108952
• DSSTox Substance ID: DTXSID00296360
• Wikidata: Q82036931
• Mol file: 23906-20-9.mol

Synonyms:23906-20-9;DIETHYL 2-ACETAMIDO-2-(BENZO(B)THIOPHENE-3-YLMETHYL)MALONATE;diethyl(acetylamino)(1-benzothiophen-3-ylmethyl)propanedioate;diethyl 2-acetamido-2-(1-benzothiophen-3-ylmethyl)propanedioate;Diethyl 2-acetamido-2-(benzo[b]thiophen-3-ylmethyl)malonate;NSC108952;Propanedioicacid, 2-(acetylamino)-2-(benzo[b]thien-3-ylmethyl)-, 1,3-diethyl ester;DTXSID00296360;MFCD00090383;AKOS024324374;NSC-108952;AS-73902;CS-0038650;W13054;Diethyl2-acetamido-2-(benzo[b]thiophen-3-ylmethyl)malonate

Chemical Property of Diethyl(acetylamino)(1-benzothiophen-3-ylmethyl)propanedioate

Chemical Property:

• Vapor Pressure: 2E-11mmHg at 25°C
• Boiling Point: 532.7°Cat760mmHg
• Flash Point: 275.9°C
• PSA: 109.94000
• Density: 1.249g/cm³
• LogP: 2.83580
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 363.11404394
• Heavy Atom Count: 25
• Complexity: 492

Purity/Quality:

98%,99%, ^*data from raw suppliers

diethyl2-acetamido-2-(benzo[b]thiophen-3-ylmethyl)malonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CC1=CSC2=CC=CC=C21)(C(=O)OCC)NC(=O)C

Technology Process of Diethyl(acetylamino)(1-benzothiophen-3-ylmethyl)propanedioate

There total 3 articles about Diethyl(acetylamino)(1-benzothiophen-3-ylmethyl)propanedioate 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%

3-chloromethylbenzothiophene (3216-47-5) + 2-acetylaminomalonic acid diethyl ester (1068-90-2) → 2-acetylamino-2-benzo[b]thiophen-3-yl-methyl-malonic acid diethyl ester (23906-20-9)

Guidance literature:

2-acetylaminomalonic acid diethyl ester; With sodium hydride; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

3-chloromethylbenzothiophene; In N,N-dimethyl-formamide; at 20 - 60 ℃; for 7h; Further stages.;

DOI:10.1002/chem.200501034

Reference yield:

Benzo[b]thiophene (95-15-8,11095-43-5) → 2-acetylamino-2-benzo[b]thiophen-3-yl-methyl-malonic acid diethyl ester (23906-20-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 74.5 percent / conc. HCl / 65 °C

2.1: NaH / dimethylformamide; various solvent(s) / 0.5 h / 20 °C

2.2: 80 percent / dimethylformamide; various solvent(s) / 7 h / 20 - 60 °C

With hydrogenchloride; sodium hydride; In N,N-dimethyl-formamide;

DOI:10.1002/chem.200501034

Reference yield:

→ 2-acetylamino-2-benzo[b]thiophen-3-yl-methyl-malonic acid diethyl ester (23906-20-9)

Guidance literature:

3-Chlormethyl-benzo thiophen, Δ mit Acetamino-malonsaeure-diethylester/EtONa/A.;

DOI:10.1039/j39690001855

upstream raw materials:

3-chloromethylbenzothiophene

2-acetylaminomalonic acid diethyl ester

Benzo[b]thiophene

Downstream raw materials:

(R)-α-amino-3-[1]benzothiophene-3-ylpropionic acid

(S)-2-amino-3-<1>benzothiophene-3-ylpropionic acid

N²-Boc-N-methyl-N-(phenylmethyl)-3-(3-benzothienyl)-L-alaninamide

(2S,4R)-2-[(S)-2-Benzo[b]thiophen-3-yl-1-(benzyl-methyl-carbamoyl)-ethylcarbamoyl]-4-hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester

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