WS-383 (free base) - ≥99% , CAS No.2247543-65-1

CAS: 2247543-65-1 Cat. No.: W957103 PubChem CID: 138319704

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NC2=NC(=NN2C(=C1)SC3=NN=NN3CCN(C)C)SCC4=CC=C(C=C4)Cl
• IUPAC Name: 2-[5-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
• InChIKey: MGESDQAAIJOGJA-UHFFFAOYSA-N
• INCHI: 1S/C18H20ClN9S2/c1-12-10-15(30-18-22-24-25-27(18)9-8-26(2)3)28-16(20-12)21-17(23-28)29-11-13-4-6-14(19)7-5-13/h4-7,10H,8-9,11H2,1-3H3
• PubChem CID: 138319704

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Triazolopyrimidines Chlorobenzenes Alkylarylthioethers Pyrimidines and pyrimidine derivatives Triazoles Heteroaromatic compounds Trialkylamines Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Triazolopyrimidine - Alkylarylthioether - Halobenzene - Chlorobenzene - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Triazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 462.000 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 461.097 Da
• Monoisotopic Mass: 461.097 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 540.000
• 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