2-[(4-Chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Base Information

• Chemical Name: 2-[(4-Chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• CAS No.: 5971-05-1
• Molecular Formula: C₁₂H₁₂N₂O
• Molecular Weight: 200.24
• DSSTox Substance ID: DTXSID90387039
• Mol file: 5971-05-1.mol

Synonyms:5971-05-1;2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;ST053661;DTXSID90387039;NBJRSHYWUWNHMK-UHFFFAOYSA-N;MFCD02332241;AKOS001624310;CCG-106181;EU-0037816;SR-01000429682;SR-01000429682-1;2-({[(4-chlorophenyl)amino]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Property of 2-[(4-Chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Property:

• Vapor Pressure: 2.83E-07mmHg at 25°C
• Boiling Point: 420.4°C at 760 mmHg
• Flash Point: 208°C
• Density: 1.416g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 363.0808257
• Heavy Atom Count: 24
• Complexity: 485

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)NC3=CC=C(C=C3)Cl

Technology Process of 2-[(4-Chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

There total 2 articles about 2-[(4-Chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 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:

quinoline 2-carbaldehyde (5470-96-2) + ethanolamine (141-43-5) → 2-quinolin-2-ylmethyleneamino-ethanol (5971-05-1)

Guidance literature:

In benzene; Heating;

DOI:10.1016/j.bmcl.2005.01.037

Reference yield:

→ 2-quinolin-2-ylmethyleneamino-ethanol (5971-05-1)

Guidance literature:

/BRN= 113061/, 2-Amino-ethanol, A.;

Reference yield:

2-quinolin-2-ylmethyleneamino-ethanol (5971-05-1) → 1-(4-Fluoro-phenyl)-5-(1,2,4,4a,5,6-hexahydro-pyrazino[1,2-a]quinolin-3-yl)-pentan-1-one

Guidance literature:

Multi-step reaction with 4 steps

1: NaBH₄ / ethanol / Heating

2: KOH / nickel-aluminium alloy / methanol / 20 °C

3: P₂O₅ / xylene / Heating

4: Cs₂CO₃ / acetonitrile / Heating

With potassium hydroxide; sodium tetrahydroborate; phosphorus pentoxide; caesium carbonate; nickel-aluminium alloy; In methanol; ethanol; acetonitrile; xylene;

DOI:10.1016/j.bmcl.2005.01.037

upstream raw materials:

quinoline 2-carbaldehyde

ethanolamine

Downstream raw materials:

1-(4-fluoro-phenyl)-4-(1,2,4,4a,5,6-hexahydro-pyrazino[1,2-a]quinolin-3-yl)-butan-1-one