N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-YL)-2-oxo-2H-chromene-3-carboxamide , CAS No.348621-77-2

CAS: 348621-77-2 Cat. No.: N965302 Peso molecular: 350.400 Número EC: 655-575-6

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC4=CC=CC=C4OC3=O)C#N
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxochromene-3-carboxamide
• InChIKey: ZVDIYVQYMHKYBT-UHFFFAOYSA-N
• INCHI: 1S/C19H14N2O3S/c20-10-14-12-6-2-4-8-16(12)25-18(14)21-17(22)13-9-11-5-1-3-7-15(11)24-19(13)23/h1,3,5,7,9H,2,4,6,8H2,(H,21,22)
• Peso molecular: 350.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Thiophene - Heteroaromatic compound - Carboxamide group - Lactone - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 350.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 350.073 Da
• Monoisotopic Mass: 350.073 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 652.000
• 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