2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-4,6-dimethylnicotinonitrile , CAS No.690961-43-4

CAS: 690961-43-4 Cat. No.: M988303 Molecular Weight: 357.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=C1C#N)SCC(=O)C2=C(N(C(=C2)C)CCOC)C)C
• IUPAC Name: 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
• InChIKey: ZITWEKFFTFKPCB-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O2S/c1-12-8-13(2)21-19(17(12)10-20)25-11-18(23)16-9-14(3)22(15(16)4)6-7-24-5/h8-9H,6-7,11H2,1-5H3
• Molecular Weight: 357.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Aryl alkyl ketones 3-pyridinecarbonitriles Methylpyridines Alkylarylthioethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aryl ketone - Aryl alkyl ketone - 3-pyridinecarbonitrile - Methylpyridine - Alkylarylthioether - Pyridine - Substituted pyrrole - Pyrrole - Vinylogous amide - Heteroaromatic compound - Ketone - Dialkyl ether - Sulfenyl compound - Nitrile - Carbonitrile - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: 357.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 357.151 Da
• Monoisotopic Mass: 357.151 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 506.000
• 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