7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one , CAS No.145903-32-8

CAS: 145903-32-8 Cat. No.: M669130 Molecular Weight: 209.27 PubChem CID: 11287261

Synonyms

7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one | 3,4-dihydro-7-methoxybenzo[f][1,4]thiazepin-5(2H)-one | 7-METHOXY-3,4-DIHYDRO-2H-1,4-BENZOTHIAZEPIN-5-ONE | 1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-7-methoxy- | 1,4-Benzothiazepin-5(2H)-one,3,4-dih

Storage

Room temperature

Specifications

Synonyms

7-Methoxy-3, 4-dihydrobenzo[f][1, 4]thiazepin-5(2H)-one | 3, 4-dihydro-7-methoxybenzo[f][1, 4]thiazepin-5(2H)-one | 7-METHOXY-3, 4-DIHYDRO-2H-1, 4-BENZOTHIAZEPIN-5-ONE | 1, 4-Benzothiazepin-5(2H)-one, 3, 4-dihydro-7-methoxy- | 1, 4-Benzothiazepin-5(2H)-one, 3, 4-dih

Storage

Room temperature

Product Properties

• ALogP: 1.5

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)SCCNC2=O
• IUPAC Name: 7-methoxy-3,4-dihydro-2H-1,4-benzothiazepin-5-one
• InChIKey: GYYTWZZEOQZZDK-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2S/c1-13-7-2-3-9-8(6-7)10(12)11-4-5-14-9/h2-3,6H,4-5H2,1H3,(H,11,12)
• Isomeric SMILES: COC1=CC2=C(C=C1)SCCNC2=O
• PubChem CID: 11287261
• Molecular Weight: 209.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Anisoles Alkylarylthioethers Alkyl aryl ethers Vinylogous thioesters Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Aryl thioether - Anisole - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Vinylogous thioester - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Thioether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Data sources

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

Associated Targets(Human)

RYR2 Tclin Ryanodine receptor 2 (2 Activities)

Discover Target: RYR2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 209.270 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 209.051 Da
• Monoisotopic Mass: 209.051 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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