(R)-9-(4-(1-(dimethylamino)propan-2-yl)phenyl)-8-hydroxythieno[2,3-c]quinolin-4(5H)-one , CAS No.1338540-81-0

CAS: 1338540-81-0 Cat. No.: R987385 PubChem CID: 67449676

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(CN(C)C)C1=CC=C(C=C1)C2=C(C=CC3=C2C4=C(C(=O)N3)SC=C4)O
• IUPAC Name: 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
• InChIKey: WGYWHJPQFQGLOQ-ZDUSSCGKSA-N
• INCHI: 1S/C22H22N2O2S/c1-13(12-24(2)3)14-4-6-15(7-5-14)19-18(25)9-8-17-20(19)16-10-11-27-21(16)22(26)23-17/h4-11,13,25H,12H2,1-3H3,(H,23,26)/t13-/m0/s1
• Isomeric SMILES: C[C@@H](CN(C)C)C1=CC=C(C=C1)C2=C(C=CC3=C2C4=C(C(=O)N3)SC=C4)O
• PubChem CID: 67449676
• MeSH Entry Terms: (18F)FE-OTS964;(R)-9-(4-(1-(dimethylamino)propan-2-yl)phenyl)-8-hydroxythieno(2,3-c)quinolin-4(5H)-one;OTS964

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: Phenylquinolines Hydroquinolones Hydroxyquinolines Phenylpropylamines Aromatic monoterpenoids Hydroquinolines Thienopyridines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Pyridinones Thiophenes Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Thienoquinoline - Dihydroquinolone - Hydroxyquinoline - P-cymene - Aromatic monoterpenoid - Dihydroquinoline - Monoterpenoid - Phenylpropylamine - Thienopyridine - 1-hydroxy-2-unsubstituted benzenoid - Pyridinone - Aralkylamine - Pyridine - Benzenoid - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - 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: 378.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 378.14 Da
• Monoisotopic Mass: 378.14 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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