11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid

Base Information

Chemical Name:11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid
CAS No.:123226-56-2
Molecular Formula:C₂₁H₁₉NO₅S₃
Molecular Weight:461.584
Hs Code.:
DSSTox Substance ID:DTXSID40924418
Nikkaji Number:J516.901A
Pharos Ligand ID:TZFU8MWUFAH3
ChEMBL ID:CHEMBL326047

Synonyms:123226-56-2;11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid;CHEMBL326047;Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((2-thienylsulfonyl)amino)ethyl)thio)-;SCHEMBL9372336;C21H19NO5S3;DTXSID40924418;BDBM50002757;C21-H19-N-O5-S3;LS-61629;L002735;11-({2-[(Thiophene-2-sulfonyl)amino]ethyl}sulfanyl)-6,11-dihydrodibenzo[b,e]oxepine-2-carboxylic acid;11-[[2-[[2-Thienylsulfonyl]amino]ethyl]thio]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid;11-[2-(Thiophene-2-sulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid

Suppliers and Price of 11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid

Chemical Property:

Vapor Pressure:2.41E-19mmHg at 25°C
Boiling Point:678.6°Cat760mmHg
Flash Point:364.2°C
Density:1.52g/cm³
XLogP3:3.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:7
Exact Mass:461.04253623
Heavy Atom Count:30
Complexity:697

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CS4

Technology Process of 11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid

There total 6 articles about 11-(2-((2-Thienylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid 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:

: 142424-10-0
11-[2-(Thiophene-2-sulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid methyl ester

: 123226-56-2
11-[2-[(2-Thienylsulfonyl)amino]ethyl]thio-6,11-dihydrodibenz-[b,e]oxepin-2-carboxylic acid

Guidance literature:: With sodium hydroxide; In methanol; water; for 2.5h; Heating;
DOI:10.1021/jm00096a016

Reference yield:

: 79669-87-7
methyl 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-carboxylate

: 123226-56-2
11-[2-[(2-Thienylsulfonyl)amino]ethyl]thio-6,11-dihydrodibenz-[b,e]oxepin-2-carboxylic acid

Guidance literature:: Multi-step reaction with 5 steps

1: NaBH₄ / methanol

2: p-toluenesulfonic acid

3: 96 percent / BF₃*Et₂O / CH₂Cl₂ / 3 h / Ambient temperature

4: Et₃N / CH₂Cl₂ / 3 h / Ambient temperature

5: 10 N aq. NaOH / H₂O; methanol / 2.5 h / Heating

With sodium hydroxide; sodium tetrahydroborate; boron trifluoride diethyl etherate; toluene-4-sulfonic acid; triethylamine; In methanol; dichloromethane; water;
DOI:10.1021/jm00096a016

Reference yield:

: 79669-90-2
methyl 6,11-dihydro-11-hydroxydibenz[b,e]oxepin-2-carboxylate

: 123226-56-2
11-[2-[(2-Thienylsulfonyl)amino]ethyl]thio-6,11-dihydrodibenz-[b,e]oxepin-2-carboxylic acid

Guidance literature:: Multi-step reaction with 4 steps

1: p-toluenesulfonic acid

2: 96 percent / BF₃*Et₂O / CH₂Cl₂ / 3 h / Ambient temperature

3: Et₃N / CH₂Cl₂ / 3 h / Ambient temperature

4: 10 N aq. NaOH / H₂O; methanol / 2.5 h / Heating

With sodium hydroxide; boron trifluoride diethyl etherate; toluene-4-sulfonic acid; triethylamine; In methanol; dichloromethane; water;
DOI:10.1021/jm00096a016