WAY-322368 - 10mM in DMSO , CAS No.379242-09-8

CAS: 379242-09-8 Cat. No.: W423707 Molecular Weight: 417.59 PubChem CID: 1045313

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

anti-viral agent

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: 4.457
• Rotatable Bond: 5

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1CCN(CC1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C
• PubChem CID: 1045313
• Molecular Weight: 417.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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