Compound Identification
SMILES
OC(=O)\C=C/C([O-])=O.CC(C)C1=CC2=C(SC3=C(C=CC=N3)C=C2N2CC[NH+](C)CC2)C=C1
InChIKey
InChIKey=VCICSRJUUOGEAX-BTJKTKAUSA-N
Formula
C25H29N3O4S
Mass
467.58
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 Cumenes N-methylpiperazines Unsaturated fatty acids Pyridines and derivatives Dicarboxylic acids and derivatives Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Carboxylic acid salts Enamines Azacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Not available
Substituents
Benzothiepin - Diarylthioether - Cumene - Aryl thioether - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Pyridine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Quaternary ammonium salt - Tertiary aliphatic amine - Carboxylic acid salt - Tertiary amine - Azacycle - Carboxylic acid - Carboxylic acid derivative - Thioether - Enamine - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic cation - 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