WYE-176092 - 10mM in DMSO , CAS No.121746-06-3

CAS: 121746-06-3 Cat. No.: W420940 Formula: C₁₂H₁₄N₂O₂S₂ Peso molecolare: 282.38176 PubChem CID: 2047149

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Inhibitor of mycobacterial serine/threonine protein kinases

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 2.661
• Conteggio HBD: 2
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 528768472
• Sorrisi canonici: 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)
• Isomeri SMILES: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)SCCO
• PubChem CID: 2047149
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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