primordazine B , CAS No.339337-07-4

CAS: 339337-07-4 Cat. No.: P977679 PubChem CID: 2857199

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NCC4=CC=CO4
• IUPAC Name: 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
• InChIKey: JOMKYSCIYRKSMA-UHFFFAOYSA-N
• INCHI: 1S/C18H17N5O2S/c1-2-23-14-8-4-3-7-13(14)16-17(23)20-18(22-21-16)26-11-15(24)19-10-12-6-5-9-25-12/h3-9H,2,10-11H2,1H3,(H,19,24)
• Isómeros SMILES: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NCC4=CC=CO4
• PubChem CID: 2857199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Alkylarylthioethers 1,2,4-triazines Substituted pyrroles Benzenoids Furans Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl thioether - Alkylarylthioether - Substituted pyrrole - Triazine - 1,2,4-triazine - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Azacycle - Thioether - Oxacycle - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: 367.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 367.11 Da
• Monoisotopic Mass: 367.11 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 496.000
• 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