Compound Identification
SMILES
C[C@H](OC(=O)C1=CC=CC=C1SCC(=O)N(C)C)C(=O)NC1=CC=CC(=C1)C#N
InChIKey
InChIKey=QIDMPUQWVSWHHS-AWEZNQCLSA-N
Formula
C21H21N3O4S
Mass
411.48
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Sulfanylbenzoic acids and derivatives
Direct Parent
O-sulfanylbenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Anilides Thiophenol ethers Benzonitriles Benzoyl derivatives N-arylamides Alkylarylthioethers Vinylogous thioesters Tertiary carboxylic acid amides Carboxylic acid esters Secondary carboxylic acid amides Nitriles Sulfenyl compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - O-sulfanylbenzoic acid or derivatives - Anilide - Aryl thioether - Benzonitrile - Benzoyl - N-arylamide - Thiophenol ether - Alkylarylthioether - Vinylogous thioester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Thioether - Sulfenyl compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
External Descriptors
Not available