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

CAS: 330555-46-9 Cat. No.: W423375 Formula: C₁₉H₁₉N₃O₃S₂ Peso molecolare: 401.5 PubChem CID: 1356394

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

analgesic activities

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 3.983
• Conteggio HBD: 2
• Legame rotabile: 7

Nomi e identificatori

• Pubchem Sid: 528768357
• Sorrisi canonici: 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)
• Isomeri SMILES: CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CSC3=NC4=CC=CC=C4N3
• PubChem CID: 1356394
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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