Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Benzothiazepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazepines
Alternative Parents	Aralkylamines Alkylarylthioethers Benzenoids Dialkylamines Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzothiazepine - Aryl thioether - Aralkylamine - Alkylarylthioether - Benzenoid - Azacycle - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
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

Estructura 3D

Objetivos asociados (humanos)

RYR2 Tclin Ryanodine receptor 2 (2 Activities)

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

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

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

Objetivos asociados (no humanos)

Ryr2 Ryanodine receptor 2 (21 Activities)

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	165.260 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	165.061 Da
Monoisotopic Mass	165.061 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	127.000
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

Calculadoras de soluciones

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reseñas

Sonrisas canónicas	C1CSC2=CC=CC=C2CN1
IUPAC Name	2,3,4,5-tetrahydro-1,4-benzothiazepine
InChIKey	SUBDEKBXSIKCSA-UHFFFAOYSA-N
INCHI	1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2
Isómeros SMILES	C1CSC2=CC=CC=C2CN1
PubChem CID	12269106
Peso molecular	165.26

2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine , CAS No.58980-39-5

Specifications