Compound Identification
SMILES
OC(=O)\C=C\C(O)=O.CN1CCN(CC1)C1CC2=CC=CC=C2SC2=C1C=C(Cl)S2
InChIKey
InChIKey=KOBLQASJCPSFGE-WLHGVMLRSA-N
Formula
C21H23ClN2O4S2
Mass
467.0
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
- Class Benzothiepins
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiepins
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiepins
Alternative Parents
Diarylthioethers 2,3,5-trisubstituted thiophenes Aralkylamines N-methylpiperazines Unsaturated fatty acids Aryl chlorides Benzenoids Dicarboxylic acids and derivatives Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Organochlorides Carbonyl compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Not available
Substituents
Benzothiepin - Diarylthioether - Aryl thioether - 2,3,5-trisubstituted thiophene - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - Aryl chloride - Aryl halide - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Thiophene - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Thioether - Carboxylic acid - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).
External Descriptors
Not available