2-[4-(Difluoromethoxy)phenyl]-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine , CAS No.325474-49-5

CAS: 325474-49-5 Cat. No.: D1236605 Molecular Weight: 387.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C(SC2=CC=CC=C2N=C1C3=CC=CS3)C4=CC=C(C=C4)OC(F)F
• IUPAC Name: 2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
• InChIKey: JGXPKSWDTWVKFK-UHFFFAOYSA-N
• INCHI: 1S/C20H15F2NOS2/c21-20(22)24-14-9-7-13(8-10-14)19-12-16(17-6-3-11-25-17)23-15-4-1-2-5-18(15)26-19/h1-11,19-20H,12H2
• Molecular Weight: 387.5

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: Phenoxy compounds Phenol ethers Alkylarylthioethers Thiophenes Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Phenoxy compound - Aryl thioether - Phenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Ketimine - Azacycle - Thioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Imine - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 387.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 387.056 Da
• Monoisotopic Mass: 387.056 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1