WAY-659095 - ≥97% , CAS No.421562-28-9

CAS: 421562-28-9 Cat. No.: W417921 Molecular Weight: 300.33 PubChem CID: 7063836

GRADE & PURITY ≥97%

Synonyms

2-benzyl-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid | 2-benzyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Sialoadhesin ligand; PDE9 inhibitor;

Specifications

Synonyms

2-benzyl-5-methyl-4-oxo-3H, 4H-thieno[2, 3-d]pyrimidine-6-carboxylic acid | 2-benzyl-5-methyl-4-oxo-3, 4-dihydrothieno[2, 3-d]pyrimidine-6-carboxylic acid

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 2.722
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 488196191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196191
• Canonical Smiles: CC1=C(SC2=C1C(=O)NC(=N2)CC3=CC=CC=C3)C(=O)O
• IUPAC Name: 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• InChIKey: DMVRIOBFXVERIW-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O3S/c1-8-11-13(18)16-10(7-9-5-3-2-4-6-9)17-14(11)21-12(8)15(19)20/h2-6H,7H2,1H3,(H,19,20)(H,16,17,18)
• Isomeric SMILES: CC1=C(SC2=C1C(=O)NC(=N2)CC3=CC=CC=C3)C(=O)O
• PubChem CID: 7063836
• Molecular Weight: 300.33

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: Thiophene carboxylic acids Pyrimidones Benzene and substituted derivatives Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Lactam - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 300.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 300.057 Da
• Monoisotopic Mass: 300.057 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 474.000
• 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