WAY-607529 - 10mM in DMSO , CAS No.332156-26-0

CAS: 332156-26-0 Cat. No.: W423409 Peso molecular: 363.86 PubChem CID: 2382217

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

anti-viral infection

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: 5.95
• Recuento HBD: 1
• Enlace rotable: 3

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3=C(C4=CC=CC=C4S3)Cl
• IUPAC Name: 3-chloro-N-(2-phenylphenyl)-1-benzothiophene-2-carboxamide
• InChIKey: CLAASBFBFBEAFG-UHFFFAOYSA-N
• INCHI: 1S/C21H14ClNOS/c22-19-16-11-5-7-13-18(16)25-20(19)21(24)23-17-12-6-4-10-15(17)14-8-2-1-3-9-14/h1-13H,(H,23,24)
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3=C(C4=CC=CC=C4S3)Cl
• PubChem CID: 2382217
• Peso molecular: 363.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophene-2-carboxanilides
• Alternative Parents: Aromatic anilides Biphenyls and derivatives Thiophene carboxamides 2-heteroaryl carboxamides Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene-2-carboxanilide - Aromatic anilide - Biphenyl - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position.
• 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 363.900 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 363.048 Da
• Monoisotopic Mass: 363.048 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 467.000
• 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