N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide

Base Information

• Chemical Name: N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide
• CAS No.: 349453-49-2
• Molecular Formula: C20H21N3O5S2
• Molecular Weight: 447.536
• UNII: BDP0YZR82B
• DSSTox Substance ID: DTXSID90190904
• Wikidata: Q83063365
• Pharos Ligand ID: F8BS2HFTF5WY
• ChEMBL ID: CHEMBL432521
• Mol file: 349453-49-2.mol

Synonyms:N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide;TBC 3711;TBC-3711;TBC3711

Chemical Property of N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide

Chemical Property:

• Melting Point: 145 °C
• PKA: 5.68±0.10(Predicted)
• PSA: 154.99000
• Density: 1.400
• LogP: 5.45220
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 447.09226313
• Heavy Atom Count: 30
• Complexity: 756

Purity/Quality:

≥95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C(=O)C)NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)C)C
• Recent ClinicalTrials: A Study Of Different Doses Of TBC3711 In Patients With Uncontrolled High Blood Pressure Already Taking Medications For High Blood Pressure.

Technology Process of N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-carboxamide

There total 5 articles about N-(2-acetyl-4,6-dimethylphenyl)-3-(3,4-dimethylisoxazol-5-ylsulfamoyl)thiophene-2-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:

5-amino-3,4-dimethylisoxazol (19947-75-2) + C15H13NO4S2 (1006606-56-9) → N-(2-acetyl-4,6-dimethylphenyl)-3-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}-2-thiophenecarboxamide (349453-49-2)

Guidance literature:

5-amino-3,4-dimethylisoxazol; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.25h;

C₁₅H₁₃NO₄S₂; In N,N-dimethyl-formamide; for 2h;

Reference yield:

3-[(3,4-dimethyl-isoxazol-5-yl)-methoxymethyl-sulfamoyl]-thiophene-2-carboxylic acid (2-acetyl-4,6-dimethyl-phenyl)-amide → N-(2-acetyl-4,6-dimethylphenyl)-3-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}-2-thiophenecarboxamide (349453-49-2)

Guidance literature:

With hydrogenchloride; In methanol; at 70 ℃; for 2h;

DOI:10.1021/jm030528p

Reference yield:

2'-amino-3',5'-dimethylacetophenone (69976-75-6) → N-(2-acetyl-4,6-dimethylphenyl)-3-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}-2-thiophenecarboxamide (349453-49-2)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran

2: aq. HCl / methanol / 2 h / 70 °C

With hydrogenchloride; In tetrahydrofuran; methanol;

DOI:10.1021/jm030528p

upstream raw materials:

2'-amino-3',5'-dimethylacetophenone

3-[N-(3,4-dimethylisoxazol-5-yl)-N-methoxymethylaminosulfonyl]-2-thiophenecarbonyl chloride

5-amino-3,4-dimethylisoxazol

C₁₅H₁₃NO₄S₂

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