Ethyl 2-[(4-hydroxythieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate - ≥90% , CAS No.383146-85-8

CAS: 383146-85-8 Cat. No.: E965856 Peso molecular: 270.33 PubChem CID: 3784893

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CSC1=NC2=C(C=CS2)C(=O)N1
• IUPAC Name: ethyl 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
• InChIKey: CEAQIKVMJBNSAI-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O3S2/c1-2-15-7(13)5-17-10-11-8(14)6-3-4-16-9(6)12-10/h3-4H,2,5H2,1H3,(H,11,12,14)
• Isómeros SMILES: CCOC(=O)CSC1=NC2=C(C=CS2)C(=O)N1
• PubChem CID: 3784893
• Peso molecular: 270.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Lactams Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 270.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 270.013 Da
• Monoisotopic Mass: 270.013 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 359.000
• 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