ContaminantDB: Encenicline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (26)XML

Record Information

Version

1.0

Creation Date

2026-04-05 13:52:51 UTC

Update Date

2026-08-19 15:35:49 UTC

Accession Number

CHEM103342

Identification

Common Name

Encenicline

Class

Small Molecule

Description

Encenicline is an organic compound with the formula C16H17ClN2OS and an average molecular weight of 320.84 g/mol. Encenicline belongs to the 1-benzothiophenes, a subclass of benzothiophenes within the organic compounds. It is classified as an organoheterocyclic compound. Regarding its biological activity, encenicline acts as a partial agonist of the neuronal acetylcholine receptor subunit alpha-7 (CHRNA7).

Contaminant Sources

Not Available

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(7-Chloro-N-quinuclidin-3-yl)benzo(b)thiophene-2-carboxamide	MeSH
EVP-6124Encenicline	ChEMBL
7-chloro-N-Quinuclidin-3-yl-benzo(b)thiophene-2-carboxamide	MeSH

Chemical Formula

C₁₆H₁₇ClN₂OS

Average Molecular Mass

320.840 g/mol

Monoisotopic Mass

320.075 g/mol

CAS Registry Number

550999-75-2

IUPAC Name

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide

Traditional Name

Not Available

SMILES

ClC1=C2SC(=CC2=CC=C1)C(=O)N[C@H]1CN2CCC1CC2

InChI Identifier

InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1

InChI Key

SSRDSYXGYPJKRR-ZDUSSCGKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiophenes

Sub Class

1-benzothiophenes

Direct Parent

1-benzothiophenes

Alternative Parents

Substituents

1-benzothiophene
Quinuclidine
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
2,3,5-trisubstituted thiophene
2-heteroaryl carboxamide
Piperidine
Benzenoid
Aryl halide
Aryl chloride
Heteroaromatic compound
Thiophene
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1900000000-2f243969a832e345140b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0309000000-cd065c75fd9c4bf090aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0901000000-2e03a79653cbf05ec7c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-b00c5e4ca86716e03571	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-580a576631e81799cc05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0329000000-a9d36d6d7ecee4298010	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-1910000000-b1110187dfe12c674eeb	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11726

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Encenicline

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

46196517

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Encenicline (CHEM103342)

Structure for CHEM103342: Encenicline