Ethyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 5703-52-6
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• DSSTox Substance ID: DTXSID70365072
• Wikidata: Q82149453

Synonyms:5703-52-6;AK-968/11842327;ethyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Oprea1_538007;DTXSID70365072;STK421468;AKOS003252539;BENZENEPROPANOIC ACID, B-PROPYL-;ethyl 2-({[2-(5-methyl-2-furyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-({[2-(5-methylfuran-2-yl)quinolin-4-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property of Ethyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property:

• Vapor Pressure: 1.75E-14mmHg at 25°C
• Refractive Index: 1.5078 (estimate)
• Boiling Point: 602.8°C at 760 mmHg
• Flash Point: 318.3°C
• PSA: 113.16000
• Density: 1.313g/cm³
• LogP: 6.55650
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 460.14567842
• Heavy Atom Count: 33
• Complexity: 720

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=C(O5)C

Technology Process of Ethyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

There total 15 articles about Ethyl 2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]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: 98.0%

3-phenyl-2-hexenoic acid (4362-01-0) → 3-phenylhexanoic acid (5703-52-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃; atmospheric pressure;

DOI:10.1021/ac0502910

Reference yield: 77.0%

(1-Phenylbutyl)propanedioic acid (126826-38-8) → 3-phenylhexanoic acid (5703-52-6)

Guidance literature:

at 190 - 200 ℃; for 0.333333h;

Reference yield:

(1-phenyl-butyl)-malonic acid diethyl ester (59771-20-9) → 3-phenylhexanoic acid (5703-52-6)

Guidance literature:

Multistep reaction; (i) aq. KOH, EtOH, (ii) (decarboxylation);

DOI:10.1135/cccc19760633

upstream raw materials:

5-phenyl-cyclohexane-1,3-dione

3-phenyl-2-hexenoic acid

1,1-Dichloroethylene

(1-chlorobutyl)benzene

Downstream raw materials:

6-Phenylnonancarbonsaeuremethylester

ethyl 3-phenylhexanoate

3-phenylhexanoic methyl ester

2-Diazo-5-phenyloctan-3-one

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