ethyl 2-[(3-bromobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate , CAS No.397290-58-3

CAS: 397290-58-3 Cat. No.: E938196 Peso molecular: 422.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC(=CC=C3)Br
• IUPAC Name: ethyl 2-[(3-bromobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• InChIKey: RVQJGYOJYRUELJ-UHFFFAOYSA-N
• INCHI: 1S/C19H20BrNO3S/c1-2-24-19(23)16-14-9-4-3-5-10-15(14)25-18(16)21-17(22)12-7-6-8-13(20)11-12/h6-8,11H,2-5,9-10H2,1H3,(H,21,22)
• Peso molecular: 422.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Thiophene carboxylic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Thiophene carboxylic acid or derivatives - Bromobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl bromide - Heteroaromatic compound - Thiophene - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organobromide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 422.300 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 421.035 Da
• Monoisotopic Mass: 421.035 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 489.000
• 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