Talviraline - ≥95% , CAS No.163451-80-7

CAS: 163451-80-7 Cat. No.: T1344018 Formula: C₁₅H₂₀N₂O₃S₂ Molecular Weight: 340.5

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC(C)OC(=O)N1[C@H](C(=S)NC2=C1C=C(C=C2)OC)CSC

IUPAC Name

propan-2-yl (2S)-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate

InChIKey

GWKIPRVERALPRD-ZDUSSCGKSA-N

INCHI

1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

Molecular Weight

340.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Alkyl aryl ethers Thiolactams Carbamate esters Organic carbonic acids and derivatives Sulfenyl compounds Dialkylthioethers Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anisole - Alkyl aryl ether - Thiolactam - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Ether - Thioether - Hydrocarbon derivative - Organopnictogen compound - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 340.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 340.092 Da
• Monoisotopic Mass: 340.092 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 420.000
• 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