11-oxo-4,6a,11,13-tetrahydro-5H-thieno[2',3':5,6][1,3]thiazocino[2,3-a]isoindol-4-yl acetate - ≥90% , CAS No.866008-44-8

CAS: 866008-44-8 Cat. No.: O988459 Molecular Weight: 345.44 PubChem CID: 3414193

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CSC2C3=CC=CC=C3C(=O)N2CC4=C1C=CS4
• IUPAC Name: (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate
• InChIKey: FGEJKORVRVLUJI-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO3S2/c1-10(19)21-14-9-23-17-12-5-3-2-4-11(12)16(20)18(17)8-15-13(14)6-7-22-15/h2-7,14,17H,8-9H2,1H3
• Isomeric SMILES: CC(=O)OC1CSC2C3=CC=CC=C3C(=O)N2CC4=C1C=CS4
• PubChem CID: 3414193
• Molecular Weight: 345.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Benzenoids Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Benzenoid - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Lactam - Azacycle - Dialkylthioether - Carboxylic acid derivative - Thioether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 345.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 345.049 Da
• Monoisotopic Mass: 345.049 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 500.000
• 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