WAY-322368 - ≥97% , CAS No.379242-09-8

CAS: 379242-09-8 Cat. No.: W416944 Formule: C₂₁H₂₇N₃O₂S₂ Poids moléculaire: 417.59 PubChem CID: 1045313

GRADE & PURITY ≥97%

Synonyms

3-allyl-2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

anti-viral agent

Specifications

Synonymes

3-allyl-2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

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

Pureté

≥97%

Propriétés du produit

ALogP

4.457

Liaison rotative

5

Noms et identifiants

Pubchem Sid

504760369

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760369

Sourires canoniques

CC1CCN(CC1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C

IUPAC Name

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

InChIKey

LTUBNVQHVAKTGT-UHFFFAOYSA-N

INCHI

1S/C21H27N3O2S2/c1-3-10-24-20(26)18-15-6-4-5-7-16(15)28-19(18)22-21(24)27-13-17(25)23-11-8-14(2)9-12-23/h3,14H,1,4-13H2,2H3

Isomères SMILES

CC1CCN(CC1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C

PubChem CID

1045313

Poids moléculaire

417.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: N-acylpiperidines Pyrimidones Alkylarylthioethers Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-piperidine - Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Piperidine - Pyrimidine - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Lactam - Carboxamide group - Thioether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 417.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 417.154 Da
• Monoisotopic Mass: 417.154 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 660.000
• 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

Foire aux questions

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 379242-09-8, the molecular formula is C21H27N3O2S2, and the molecular weight is 417.59 g/mol. InChIKey LTUBNVQHVAKTGT-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.