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

CAS: 380872-69-5 Cat. No.: W423758 Summenformel: C₂₁H₂₃N₃O₄S Molekulargewicht: 413.49 EG-Nummer: 122-194-7 PubChem CID: 2873796

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

HIV-1 Integrase Inhibitors

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

2.838

HBD-Zahl

3

Rotationsfähige Bindung

6

Namen und Kennungen

Kanonisches Lächeln

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)

Isomere SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=CC=CC=C4N3

PubChem CID

2873796

Molekulargewicht

413.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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

Häufig gestellte Fragen

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 380872-69-5, the molecular formula is C21H23N3O4S, and the molecular weight is 413.49 g/mol. InChIKey SECCSMLYJIENJQ-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.