SPL 334 - ≥98%(HPLC) , CAS No.688347-51-5

CAS: 688347-51-5 Cat. No.: S287601 Fórmula: C₂₂H₁₅N₃O₃S₂ Peso molecular: 433.5 Número CE: 110-924-7 PubChem CID: 3651705

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-[[2-[[(2-Cyanophenyl)methyl]thio]-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl]benzoic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

4-[[2-[[(2-Cyanophenyl)methyl]thio]-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl]benzoic acid

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

S-Nitrosoglutathione reductase inhibitor. Prevents weight loss, and attenuates lung inflammation and fibrosis in a bleomycin injury model of interstitial lung disease in mice.

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%(HPLC)

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C(=C1)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3)C#N
• IUPAC Name: 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
• InChIKey: UWWSCLNCHCROLL-UHFFFAOYSA-N
• INCHI: 1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28)
• SMILES isoméricas: C1=CC=C(C(=C1)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3)C#N
• PubChem CID: 3651705
• Peso molecular: 433.5

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: Benzoic acids Benzoyl derivatives Benzonitriles Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Nitriles Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Thienopyrimidine - Aryl thioether - Benzonitrile - Benzoyl - Alkylarylthioether - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Carbonitrile - Nitrile - Sulfenyl compound - Thioether - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 43.35, Max Conc. mM: 100
• Peso molecular: 433.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 433.055 Da
• Monoisotopic Mass: 433.055 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 741.000
• 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

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 688347-51-5, the molecular formula is C??H??N?O?S?, and the molecular weight is 433.5 g/mol. InChIKey UWWSCLNCHCROLL-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.