2-(2,6-dimethyl-4-morpholinyl)-N-[5-[6-(4-morpholinyl)-4-oxo-2-pyranyl]-9H-thioxanthen-2-yl]acetamide , CAS No.16117018

CAS: 16117018 Cat. No.: D1020748 Molecular Weight: 547.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CN(CC(O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C3)C=CC=C4C5=CC(=O)C=C(O5)N6CCOCC6
• IUPAC Name: 2-(2,6-dimethylmorpholin-4-yl)-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide
• InChIKey: SCELLOWTHJGVIC-UHFFFAOYSA-N
• INCHI: 1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)
• Molecular Weight: 547.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Alpha amino acid amides Diarylthioethers N-arylamides Dialkylarylamines Pyranones and derivatives Benzenoids Morpholines Vinylogous amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Cyclic ketones Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Alpha-amino acid amide - Diarylthioether - Alpha-amino acid or derivatives - Aryl thioether - N-arylamide - Dialkylarylamine - Pyranone - Oxazinane - Pyran - Benzenoid - Morpholine - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Cyclic ketone - Tertiary amine - Tertiary aliphatic amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Thioether - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• 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: 547.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 547.214 Da
• Monoisotopic Mass: 547.214 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 972.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1