WAY-269040 - 10mM in DMSO , CAS No.846065-09-6

CAS: 846065-09-6 Cat. No.: W426205 Summenformel: C₂₀H₁₇N₃O₄S Molekulargewicht: 395.4 PubChem CID: 2025789

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Inhibition of quorum sensing-mediated processes in bacteria; antagonists of bacterial quorum-sensing receptors; antagonists of the autoinducer-1-binding site of Vibrio harveyi sensory kinase LuxN; quorum-sensing antagonist;

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

4.055

Rotationsfähige Bindung

3

Namen und Kennungen

Pubchem Sid

528767738

Kanonisches Lächeln

COC1=CC(=C(C=C1)NC(=O)CSC2=NC=NC3=C2OC4=CC=CC=C43)OC

IUPAC Name

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2,4-dimethoxyphenyl)acetamide

InChIKey

WCTZBFFGZUDHSY-UHFFFAOYSA-N

INCHI

1S/C20H17N3O4S/c1-25-12-7-8-14(16(9-12)26-2)23-17(24)10-28-20-19-18(21-11-22-20)13-5-3-4-6-15(13)27-19/h3-9,11H,10H2,1-2H3,(H,23,24)

Isomere SMILES

COC1=CC(=C(C=C1)NC(=O)CSC2=NC=NC3=C2OC4=CC=CC=C43)OC

PubChem CID

2025789

Molekulargewicht

395.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Anilides Benzofurans Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Alkylarylthioethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Furans Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Benzofuran - Anilide - Methoxyaniline - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Alkylarylthioether - Pyrimidine - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 395.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 395.094 Da
• Monoisotopic Mass: 395.094 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 28
• 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