Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	2,3,5-trisubstituted thiophenes Aralkylamines Benzenoids Heteroaromatic compounds Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - 2,3,5-trisubstituted thiophene - Aralkylamine - Benzenoid - Heteroaromatic compound - Thiophene - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CYP2A6 Tchem Cytochrome P450 2A6 (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	177.270 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	177.061 Da
Monoisotopic Mass	177.061 Da
Topological Polar Surface Area	40.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	149.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	CNCC1=CC2=CC=CC=C2S1
IUPAC Name	1-(1-benzothiophen-2-yl)-N-methylmethanamine
InChIKey	FKHVKIIMXLUFHI-UHFFFAOYSA-N
INCHI	1S/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3
Isomeric SMILES	CNCC1=CC2=CC=CC=C2S1
PubChem CID	693141
Molecular Weight	177.27

1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine , CAS No.335032-47-8

Specifications