Ethyl 2-[(anilinocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate , CAS No.106666-26-6

CAS: 106666-26-6 Cat. No.: E934527 Peso molecular: 318.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)NC2=CC=CC=C2
• IUPAC Name: ethyl 4,5-dimethyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
• InChIKey: AVLLTWMRMQIJAO-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O3S/c1-4-21-15(19)13-10(2)11(3)22-14(13)18-16(20)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,20)
• Peso molecular: 318.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Thiophene carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Thiophene carboxylic acid or derivatives - Thiophene - Vinylogous amide - Heteroaromatic compound - Urea - Carbonic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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: 318.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 318.104 Da
• Monoisotopic Mass: 318.104 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 399.000
• 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