GI-569525 - 10mM in DMSO , CAS No.96334-43-9

CAS: 96334-43-9 Cat. No.: G427165 Fórmula: C₁₈H₁₇NO₄S Peso molecular: 343.39688

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Inhibitors of mycobacterial serine/threonine protein kinases; inhibitors of protein kinases, e.g. Mycobacterium tuberculosis protein kinase G.;

Specifications

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Propriedades do produto

ALogP

3.418

hba_count

4

Contagem HBD

1

Ligação rotativa

5

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C1=C(SC2=C1CCCC2=O)NC(=O)C3=CC=CC=C3

IUPAC Name

ethyl 2-benzamido-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

InChIKey

NBNLUHIYAIKQIO-UHFFFAOYSA-N

INCHI

1S/C18H17NO4S/c1-2-23-18(22)14-12-9-6-10-13(20)15(12)24-17(14)19-16(21)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,19,21)

SMILES isoméricas

CCOC(=O)C1=C(SC2=C1CCCC2=O)NC(=O)C3=CC=CC=C3

Peso molecular

343.39688

Reaxy-Rn

4328635

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4328635&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Thiophene carboxylic acids and derivatives Benzoyl derivatives Aryl alkyl ketones Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoyl - Thiophene carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Thiophene - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 343.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 343.088 Da
• Monoisotopic Mass: 343.088 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 503.000
• 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

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 96334-43-9, the molecular formula is C18H17NO4S, and the molecular weight is 343.39688 g/mol. InChIKey NBNLUHIYAIKQIO-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.