2-Amino-5，7-dihydro-4H-thieno[2，3-c]pyran-3-carboxamide - ≥95% , CAS No.848324-33-4

CAS: 848324-33-4 Cat. No.: A731965 Molecular Weight: 198.25 PubChem CID: 43608773

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCC2=C1C(=C(S2)N)C(=O)N
• IUPAC Name: 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
• InChIKey: NXXFLPNSJIRRSJ-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2S/c9-7(11)6-4-1-2-12-3-5(4)13-8(6)10/h1-3,10H2,(H2,9,11)
• Isomeric SMILES: C1COCC2=C1C(=C(S2)N)C(=O)N
• PubChem CID: 43608773
• Molecular Weight: 198.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrans
• Alternative Parents: 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxamides Pyrans Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyran - 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Pyran - 2-aminothiophene - Heteroaromatic compound - Thiophene - Vinylogous amide - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrans. These are heterocyclic compounds containing a thiophene ring fused to a pyran ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two 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

• Melt Point(°C): 222-223
• Molecular Weight: 198.240 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 198.046 Da
• Monoisotopic Mass: 198.046 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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