N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide , CAS No.354989-77-8

CAS: 354989-77-8 Cat. No.: N1002050 Molecular Weight: 359.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1CC(=O)NC2=C(C3=C(S2)CCCC3)C#N)C)[N+](=O)[O-]
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• InChIKey: MAMBWVDSHNYAGJ-UHFFFAOYSA-N
• INCHI: 1S/C16H17N5O3S/c1-9-15(21(23)24)10(2)20(19-9)8-14(22)18-16-12(7-17)11-5-3-4-6-13(11)25-16/h3-6,8H2,1-2H3,(H,18,22)
• Molecular Weight: 359.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Nitroaromatic compounds Thiophenes Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - N-arylamide - Azole - Pyrazole - Thiophene - Heteroaromatic compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 359.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 359.105 Da
• Monoisotopic Mass: 359.105 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 588.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1