WAY-313170 - ≥97% , CAS No.314041-83-3

CAS: 314041-83-3 Cat. No.: W416937 Fórmula: C₁₉H₁₇ClN₂O₂S₂ Peso molecular: 404.93 PubChem CID: 1130540

GRAU & PUREZA ≥97%

Synonyms

2-((2-(4-Chlorophenyl)-2-oxoethyl)thio)-3-ethyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Storage

Room temperature

Visão geral

inhibition of hedgehog signaling and phosphodiesterase; inhibition of hedgehog signaling and phosphodiesterase.

Especificações

Sinónimos

2-((2-(4-Chlorophenyl)-2-oxoethyl)thio)-3-ethyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Propriedades do produto

ALogP

5.219

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

488191720

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191720

Sorrisos canónicos

CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4

IUPAC Name

10-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

InChIKey

VCFUQXJBIOJXMV-UHFFFAOYSA-N

INCHI

1S/C19H17ClN2O2S2/c1-2-22-18(24)16-13-4-3-5-15(13)26-17(16)21-19(22)25-10-14(23)11-6-8-12(20)9-7-11/h6-9H,2-5,10H2,1H3

SMILES isoméricas

CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4

PubChem CID

1130540

Peso molecular

404.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Thienopyrimidines Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Pyrimidones Chlorobenzenes Aryl chlorides Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Thienopyrimidine - Aryl thioether - Aryl alkyl ketone - Benzoyl - Pyrimidone - Alkylarylthioether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 404.900 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 404.042 Da
• Monoisotopic Mass: 404.042 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 606.000
• 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