ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(thiophen-3-yl)-4H-pyran-3-carboxylate , CAS No.313379-39-4

CAS: 313379-39-4 Cat. No.: E983327 Molecular Weight: 362.4 PubChem CID: 2865218

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=C(C(C(=C(O1)N)C#N)C2=CSC=C2)C(=O)OCC
• IUPAC Name: ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-thiophen-3-yl-4H-pyran-3-carboxylate
• InChIKey: BVUTXUFMKKSBGZ-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O5S/c1-3-22-13(20)7-12-15(17(21)23-4-2)14(10-5-6-25-9-10)11(8-18)16(19)24-12/h5-6,9,14H,3-4,7,19H2,1-2H3
• Isomeric SMILES: CCOC(=O)CC1=C(C(C(=C(O1)N)C#N)C2=CSC=C2)C(=O)OCC
• PubChem CID: 2865218
• Molecular Weight: 362.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrans
• Alternative Parents: Dicarboxylic acids and derivatives Vinylogous esters Thiophenes Heteroaromatic compounds Enoate esters Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Pyran - Thiophene - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Vinylogous ester - Carboxylic acid ester - Ketene acetal or derivatives - Nitrile - Carbonitrile - Carboxylic acid derivative - Oxacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
• 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

Chemical and Physical Properties

• Molecular Weight: 362.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 362.094 Da
• Monoisotopic Mass: 362.094 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1