WAY-643053 - 10mM in DMSO , CAS No.330555-46-9

CAS: 330555-46-9 Cat. No.: W423375 Formule: C₁₉H₁₉N₃O₃S₂ Poids moléculaire: 401.5 PubChem CID: 1356394

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

analgesic activities

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

3.983

Nombre de HBD

2

Liaison rotative

7

Noms et identifiants

Pubchem Sid

528768357

Sourires canoniques

CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CSC3=NC4=CC=CC=C4N3

IUPAC Name

ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

InChIKey

BRRHLKWSHJNQCQ-UHFFFAOYSA-N

INCHI

1S/C19H19N3O3S2/c1-2-25-18(24)16-11-6-5-9-14(11)27-17(16)22-15(23)10-26-19-20-12-7-3-4-8-13(12)21-19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)(H,22,23)

Isomères SMILES

CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CSC3=NC4=CC=CC=C4N3

PubChem CID

1356394

Poids moléculaire

401.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Thiophene carboxylic acids and derivatives N-arylamides Alkylarylthioethers Benzenoids Vinylogous amides Heteroaromatic compounds Imidazoles Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Thiophene carboxylic acid or derivatives - N-arylamide - Alkylarylthioether - Benzenoid - Azole - Imidazole - Thiophene - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Thioether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 401.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 401.087 Da
• Monoisotopic Mass: 401.087 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 564.000
• 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