ethyl 2-[(2-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate , CAS No.312604-55-0

CAS: 312604-55-0 Cat. No.: E958880 Molecular Weight: 360.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: ethyl 2-[(2-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• InChIKey: GXLYPHDDPJOMRQ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O5S/c1-2-24-17(21)14-11-7-5-9-13(11)25-16(14)18-15(20)10-6-3-4-8-12(10)19(22)23/h3-4,6,8H,2,5,7,9H2,1H3,(H,18,20)
• Molecular Weight: 360.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Thiophene carboxylic acids and derivatives Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Carboxylic acid ester - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 360.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 360.078 Da
• Monoisotopic Mass: 360.078 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 538.000
• 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