Structure Information
Structure

Compound Identification

SMILES

OC(=O)\C=C/C([O-])=O.CN1CC[NH+](CC1)C1CC2=CC=CC=C2SC2=C1C=C(C=C2)C#N

InChIKey

InChIKey=XVDWPHLODXLYLN-BTJKTKAUSA-N

Formula

C24H25N3O4S

Mass

451.54

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Organoheterocyclic compounds

Class

Benzothiepins

Subclass

Dibenzothiepins

Intermediate Tree Nodes

Not available

Direct Parent

Dibenzothiepins

Alternative Parents

Diarylthioethers Aralkylamines N-methylpiperazines Unsaturated fatty acids Benzenoids Dicarboxylic acids and derivatives Quaternary ammonium salts Trialkylamines Carboxylic acid salts Azacyclic compounds Nitriles Carboxylic acids Organic oxides Carbonyl compounds Hydrocarbon derivatives Organic cations

Molecular Framework

Not available

Substituents

Dibenzothiepin - Diarylthioether - Aryl thioether - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Quaternary ammonium salt - Carboxylic acid salt - Tertiary amine - Tertiary aliphatic amine - Thioether - Carboxylic acid derivative - Carboxylic acid - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Cyanide - Organic cation - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.

External Descriptors

Not available

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