N-(3-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}phenyl)acetamide , CAS No.982568

CAS: 982568 Cat. No.: N933988 Molecular Weight: 375.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)OC4=CC=CC(=C4)NC(=O)C
• IUPAC Name: N-[3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide
• InChIKey: HMZZFOVSCIUKIC-UHFFFAOYSA-N
• INCHI: 1S/C21H17N3O2S/c1-13-6-8-15(9-7-13)18-11-27-21-19(18)20(22-12-23-21)26-17-5-3-4-16(10-17)24-14(2)25/h3-12H,1-2H3,(H,24,25)
• Molecular Weight: 375.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Acetanilides Thienopyrimidines N-acetylarylamines Phenoxy compounds Phenol ethers Toluenes Pyrimidines and pyrimidine derivatives Thiophenes Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Acetanilide - N-acetylarylamine - Thienopyrimidine - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Toluene - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Acetamide - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

• Molecular Weight: 375.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 375.104 Da
• Monoisotopic Mass: 375.104 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 512.000
• 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