Umifenovir sulfoxide - ≥95% , CAS No.151455-33-3

CAS: 151455-33-3 Cat. No.: U942168 Molecular Weight: 493.41 PubChem CID: 15956613

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)C3=CC=CC=C3
• IUPAC Name: ethyl 2-(benzenesulfinylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
• InChIKey: CTIGWEMWZSPYAS-UHFFFAOYSA-N
• INCHI: 1S/C22H25BrN2O4S/c1-5-29-22(27)20-18(13-30(28)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)C3=CC=CC=C3
• PubChem CID: 15956613
• Molecular Weight: 493.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Hydroxyindoles N-alkylindoles Indoles Phenyl sulfoxides Pyrrole carboxylic acids and derivatives O-bromophenols Aralkylamines Aryl bromides N-methylpyrroles Vinylogous amides Heteroaromatic compounds Sulfoxides Trialkylamines Carboxylic acid esters Amino acids and derivatives Sulfinyl compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Hydroxyindole - N-alkylindole - Phenyl sulfoxide - Indole - 2-halophenol - 2-bromophenol - Pyrrole-3-carboxylic acid or derivatives - Aralkylamine - Phenol - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Sulfoxide - Amino acid or derivatives - Sulfinyl compound - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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: 493.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 492.072 Da
• Monoisotopic Mass: 492.072 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1