Encenicline enantiomer , CAS No.550999-76-3

CAS: 550999-76-3 Cat. No.: E669804 Peso molecular: 357.3 PubChem CID: 68431081

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: Cl.ClC1=C2SC(=CC2=CC=C1)C(=O)N[C@@H]1CN2CCC1CC2
• IUPAC Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride
• InChIKey: OIJYTJGIDVTCFF-BTQNPOSSSA-N
• INCHI: 1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3,8,10,13H,4-7,9H2,(H,18,20);1H/t13-;/m1./s1
• Isómeros SMILES: C1CN2CCC1[C@@H](C2)NC(=O)C3=CC4=C(S3)C(=CC=C4)Cl.Cl
• PubChem CID: 68431081
• Peso molecular: 357.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thiophene carboxamides Quinuclidines Piperidines N-acyl amines Benzenoids Heteroaromatic compounds Trialkylamines Thioenol ethers Amino acids and derivatives Vinyl chlorides Sulfenyl compounds Chloroalkenes Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Quinuclidine - Benzenoid - Piperidine - N-acyl-amine - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Thioenolether - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Sulfenyl compound - Vinyl halide - Vinyl chloride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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