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

CAS: 846065-09-6 Cat. No.: W426205 Molecular Weight: 395.4 PubChem CID: 2025789

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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;

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 4.055
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 528767738
• Canonical Smiles: 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)
• Isomeric SMILES: COC1=CC(=C(C=C1)NC(=O)CSC2=NC=NC3=C2OC4=CC=CC=C43)OC
• PubChem CID: 2025789
• Molecular Weight: 395.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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