WAY-270968 - ≥98% , CAS No.421578-46-3

CAS: 421578-46-3 Cat. No.: W418023 Fórmula: C₁₆H₁₃FN₂OS₂ Peso molecular: 332.42 PubChem CID: 696861

GRADE & PURITY ≥98%

Synonyms

2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

p38 MAP Kinase inhibitor

Specifications

Sinónimos

2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

4.286

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

488191169

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191169

Sorrisos canónicos

CC1=C(SC2=C1C(=NC=N2)SCC(=O)C3=CC=C(C=C3)F)C

IUPAC Name

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)ethanone

InChIKey

UGHHFQVLSOSMQA-UHFFFAOYSA-N

INCHI

1S/C16H13FN2OS2/c1-9-10(2)22-16-14(9)15(18-8-19-16)21-7-13(20)11-3-5-12(17)6-4-11/h3-6,8H,7H2,1-2H3

SMILES isoméricas

CC1=C(SC2=C1C(=NC=N2)SCC(=O)C3=CC=C(C=C3)F)C

PubChem CID

696861

Peso molecular

332.42

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 Fluorobenzenes Aryl fluorides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Thiophenes Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Thienopyrimidine - Aryl thioether - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Thioether - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - 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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 332.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 332.045 Da
• Monoisotopic Mass: 332.045 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 421578-46-3, the molecular formula is C16H13FN2OS2, and the molecular weight is 332.42 g/mol. InChIKey UGHHFQVLSOSMQA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.