(5-Bromo-1-benzothiophen-2-yl)(morpholino)methanone , CAS No.439107-98-9

CAS: 439107-98-9 Cat. No.: B1292500 Molecular Weight: 326.22 PubChem CID: 1474476

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC3=C(S2)C=CC(=C3)Br
• IUPAC Name: (5-bromo-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
• InChIKey: ONSQTENCLAUKIG-UHFFFAOYSA-N
• INCHI: 1S/C13H12BrNO2S/c14-10-1-2-11-9(7-10)8-12(18-11)13(16)15-3-5-17-6-4-15/h1-2,7-8H,3-6H2
• Isomeric SMILES: C1COCCN1C(=O)C2=CC3=C(S2)C=CC(=C3)Br
• PubChem CID: 1474476
• Molecular Weight: 326.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides Aryl bromides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiophene - Morpholine-4-carboxylic acid or derivatives - 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Aryl bromide - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiophene - Carboxamide group - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 326.210 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 324.977 Da
• Monoisotopic Mass: 324.977 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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