WAY-116749 - 10mM in DMSO , CAS No.380872-69-5

CAS: 380872-69-5 Cat. No.: W423758 Molecular Weight: 413.49 EC Number: 122-194-7 PubChem CID: 2873796

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

HIV-1 Integrase Inhibitors

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: 2.838
• HBD Count: 3
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=CC=CC=C4N3
• IUPAC Name: ethyl 2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• InChIKey: SECCSMLYJIENJQ-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O4S/c1-2-28-21(27)18-12-7-3-6-10-16(12)29-20(18)24-17(25)11-15-19(26)23-14-9-5-4-8-13(14)22-15/h4-5,8-9,15,22H,2-3,6-7,10-11H2,1H3,(H,23,26)(H,24,25)
• Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=CC=CC=C4N3
• PubChem CID: 2873796
• Molecular Weight: 413.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Thiophene carboxylic acids and derivatives N-arylamides Secondary alkylarylamines Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Thiophene carboxylic acid or derivatives - N-arylamide - Secondary aliphatic/aromatic amine - Benzenoid - Thiophene - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Secondary amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 413.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 413.141 Da
• Monoisotopic Mass: 413.141 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1