WYE-176092 - ≥98% , CAS No.121746-06-3

CAS: 121746-06-3 Cat. No.: W418285 Formule: C₁₂H₁₄N₂O₂S₂ Poids moléculaire: 282.38176 PubChem CID: 2047149

GRADE & PURITY ≥98%

Synonyms

2-[(2-hydroxyethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Inhibitor of mycobacterial serine/threonine protein kinases

Specifications

Synonymes

2-[(2-hydroxyethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

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

≥98%

Propriétés du produit

ALogP

2.661

Nombre de HBD

2

Liaison rotative

3

Noms et identifiants

Pubchem Sid

488192029

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192029

Sourires canoniques

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)SCCO

IUPAC Name

2-(2-hydroxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

InChIKey

SCSXUFXKBAGGRQ-UHFFFAOYSA-N

INCHI

1S/C12H14N2O2S2/c15-5-6-17-12-13-10(16)9-7-3-1-2-4-8(7)18-11(9)14-12/h15H,1-6H2,(H,13,14,16)

Isomères SMILES

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)SCCO

PubChem CID

2047149

Poids moléculaire

282.38176

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: Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Thioether - Azacycle - Sulfenyl compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - 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: 282.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 282.05 Da
• Monoisotopic Mass: 282.05 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 375.000
• 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