WAY-299914 - 10mM in DMSO , CAS No.52505-51-8

CAS: 52505-51-8 Cat. No.: W424506 Molecular Weight: 236.29 PubChem CID: 749429

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

ubiquitin-specific protease inhibitors; acetyl-CoA carboxylase inhibitor; acetyl-CoA carboxylase inhibitors; acetyl-CoA carboxylase (ACC) inhibitors; inhibitors of acetyl-CoA carboxylase; antiallergic agents;

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: 1.771
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 528767797
• Canonical Smiles: CCOC(=O)C1=C(C2=C(S1)N=C(C=C2)C)N
• IUPAC Name: ethyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
• InChIKey: KRCQFLONSCMKHX-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O2S/c1-3-15-11(14)9-8(12)7-5-4-6(2)13-10(7)16-9/h4-5H,3,12H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(S1)N=C(C=C2)C)N
• PubChem CID: 749429
• Molecular Weight: 236.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Thiophene carboxylic acids and derivatives Methylpyridines Aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Thiophene carboxylic acid or derivatives - Methylpyridine - Aminothiophene - Pyridine - Thiophene - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 236.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 236.062 Da
• Monoisotopic Mass: 236.062 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 275.000
• 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