3,6-Diamino-2-(4-ethoxybenzoyl)-4-ethylthieno[2,3-b]pyridine-5-carbonitrile , CAS No.402953-47-3

CAS: 402953-47-3 Cat. No.: D1232866 Peso molecular: 366.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(C(=NC2=C1C(=C(S2)C(=O)C3=CC=C(C=C3)OCC)N)N)C#N
• IUPAC Name: 3,6-diamino-2-(4-ethoxybenzoyl)-4-ethylthieno[2,3-b]pyridine-5-carbonitrile
• InChIKey: YUDWIDODWSXINW-UHFFFAOYSA-N
• INCHI: 1S/C19H18N4O2S/c1-3-12-13(9-20)18(22)23-19-14(12)15(21)17(26-19)16(24)10-5-7-11(8-6-10)25-4-2/h5-8H,3-4,21H2,1-2H3,(H2,22,23)
• Peso molecular: 366.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Thienopyridines Benzoyl derivatives Phenol ethers Phenoxy compounds Thiophene carboxylic acids and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Aminothiophenes Heteroaromatic compounds Vinylogous amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Thienopyridine - Phenoxy compound - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Aminopyridine - Aminothiophene - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Thiophene - Azacycle - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 366.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 366.115 Da
• Monoisotopic Mass: 366.115 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 557.000
• 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