N-methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide , CAS No.320424-03-1

CAS: 320424-03-1 Cat. No.: N977482 Peso molecular: 243.33 PubChem CID: 1490444

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CNC(=O)C1=CC2=C(S1)C3=CC=CC=C3CC2
• IUPAC Name: N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
• InChIKey: ADOUOUVBTDMDIV-UHFFFAOYSA-N
• INCHI: 1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)
• Isómeros SMILES: CNC(=O)C1=CC2=C(S1)C3=CC=CC=C3CC2
• PubChem CID: 1490444
• Peso molecular: 243.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthothiophenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiophenes
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthothiophenes. These are compounds containing a naphthalene (or a derivative) fused to thiophene.
• 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: 243.330 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 243.072 Da
• Monoisotopic Mass: 243.072 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 307.000
• 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