WAY-388657 - ≥98% , CAS No.460727-10-0

CAS: 460727-10-0 Cat. No.: W417553 Summenformel: C₁₄H₁₄N₄O₂S₂ Molekulargewicht: 334.42 PubChem CID: 859554

GRADE & PURITY ≥98%

Synonyms

2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide | 2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Inhibitor of notum pectinacetylesterase

Specifications

Synonyme

2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide | 2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.599

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

528768093

Kanonisches Lächeln

CC1=CC(=NO1)NC(=O)CSC2=NC=NC3=C2C(=C(S3)C)C

IUPAC Name

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

InChIKey

NJMSPMSFXZTGAR-UHFFFAOYSA-N

INCHI

1S/C14H14N4O2S2/c1-7-4-10(18-20-7)17-11(19)5-21-13-12-8(2)9(3)22-14(12)16-6-15-13/h4,6H,5H2,1-3H3,(H,17,18,19)

Isomere SMILES

CC1=CC(=NO1)NC(=O)CSC2=NC=NC3=C2C(=C(S3)C)C

PubChem CID

859554

Molekulargewicht

334.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: N-arylamides Alkylarylthioethers Pyrimidines and pyrimidine derivatives Imidolactams Thiophenes Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - N-arylamide - Alkylarylthioether - Pyrimidine - Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Thioether - Azacycle - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

HEK293 (82097 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)

Discover Target: RXFP1

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 334.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 334.056 Da
• Monoisotopic Mass: 334.056 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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