TCS JNK 5a

Base Information

• Chemical Name: TCS JNK 5a
• CAS No.: 312917-14-9
• Molecular Formula: C20H16N2OS
• Molecular Weight: 332.4188
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70354224
• Wikidata: Q72459215
• Pharos Ligand ID: 87GMTD5MMJJU
• ChEMBL ID: CHEMBL233001
• Mol file: 312917-14-9.mol

Synonyms:312917-14-9;TCS JNK 5a;JNK Inhibitor IX;N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-naphthamide;SC-202671;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;AC1LG8KT;BAS 01816608;TCS JNK 5a (JNK Inhibitor IX);GW620972X;N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thienyl-2-yl)-1-naphthalenecarboxamide;SC 202671;TCS-JNK-5a;JNKInhibitorIX;MFCD01005305;Oprea1_707865;MLS006012028;SCHEMBL157875;CHEMBL233001;GTPL5996;BDBM86638;CHEBI:91453;DTXSID70354224;EX-A543;HMS3303I24;HMS3305I03;HMS3653D11;HMS3672E05;TCS JNK 5a(JNK Inhibitor IX);BCP06751;NSC756282;s7508;AKOS000661037;CCG-267834;DS-8701;NSC-756282;NCGC00242227-01;NCGC00242227-02;NCGC00242227-11;AC-35260;HY-15881;SC202671;SMR004703561;FT-0700286;SW212510-3;EC-000.2455;JNK Inhibitor IX - CAS 312917-14-9;N10871;AB01092088-01;A875971;SR-01000906476;J-018363;SR-01000906476-1;Z27369211;F0016-0404;N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thienyl-2-yl)-1-naphthalenecarboxamide, TCS JNK 5a;N~1~-(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)-1-NAPHTHAMIDE

Chemical Property of TCS JNK 5a

Chemical Property:

• Vapor Pressure: 1.25E-09mmHg at 25°C
• Boiling Point: 486.8°C at 760 mmHg
• PKA: 11.95±0.20(Predicted)
• Flash Point: 248.2°C
• PSA: 81.13000
• Density: 1.32g/cm³
• LogP: 4.97708
• Storage Temp.: Store at RT
• Solubility.: Soluble in DMSO (up to 13 mg/ml with warming) or in Ethanol (up to 4 mg/ml with warming)
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 332.09833431
• Heavy Atom Count: 24
• Complexity: 527

Purity/Quality:

98%Min ^*data from raw suppliers

TCS JNK 5a ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43)C#N
• Description: JNK inhibitor IX (312917-14-9) inhibits JNK2 and JNK3 via binding to the ATP binding domain. Displays little or no activity against JNK1, p38α and a panel of 30 other kinases.1?Induces prometaphase arrest-dependent apoptotic cell death in human Jurkat T cells.2

Technology Process of TCS JNK 5a

There total 2 articles about TCS JNK 5a 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:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → JNK Inhibitor IX (312917-14-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur; Et₂NH / ethanol / 20 °C

2: pyridine / 80 °C

With pyridine; sulfur; diethylamine; In ethanol;

DOI:10.1016/j.bmcl.2006.12.003

Reference yield:

3-cyano-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene (4651-91-6) + naphthalene-1-carbonic acid chloride (879-18-5) → JNK Inhibitor IX (312917-14-9)

Guidance literature:

With pyridine; at 80 ℃;

DOI:10.1016/j.bmcl.2006.12.003

upstream raw materials:

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

naphthalene-1-carbonic acid chloride

cyclohexanone

Refernces