9-bromo-8-methoxythieno[2,3-c]quinolin-4(5H)-one - ≥98% , CAS No.1338543-57-9

CAS: 1338543-57-9 Cat. No.: B993591 PubChem CID: 67449139

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C2=C(C=C1)NC(=O)C3=C2C=CS3)Br
• IUPAC Name: 9-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
• InChIKey: BMQKMQDSAISGQN-UHFFFAOYSA-N
• INCHI: 1S/C12H8BrNO2S/c1-16-8-3-2-7-9(10(8)13)6-4-5-17-11(6)12(15)14-7/h2-5H,1H3,(H,14,15)
• Isomeric SMILES: COC1=C(C2=C(C=C1)NC(=O)C3=C2C=CS3)Br
• PubChem CID: 67449139

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienoquinolines
• Alternative Parents: Hydroquinolones Haloquinolines Hydroquinolines Thienopyridines Anisoles Pyridinones Methylpyridines Alkyl aryl ethers Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienoquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Thienopyridine - Anisole - Methylpyridine - Pyridinone - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Thiophene - Lactam - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienoquinolines. These are heterocyclic compounds containing a thiophene ring fused to a quinoline. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
• 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: 310.170 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 308.946 Da
• Monoisotopic Mass: 308.946 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 328.000
• 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