1-(4-Methoxyphenyl)-4-[(4-methylphenyl)thio]-6-oxo-3-pyridazinecarboxylic acid methyl ester , CAS No.338395-97-4

CAS: 338395-97-4 Cat. No.: M934973 Molecular Weight: 382.44 PubChem CID: 3313569

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)SC2=CC(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC
• IUPAC Name: methyl 1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfanyl-6-oxopyridazine-3-carboxylate
• InChIKey: DGMPKQJUJSNOBV-UHFFFAOYSA-N
• INCHI: 1S/C20H18N2O4S/c1-13-4-10-16(11-5-13)27-17-12-18(23)22(21-19(17)20(24)26-3)14-6-8-15(25-2)9-7-14/h4-12H,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)SC2=CC(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC
• PubChem CID: 3313569
• Molecular Weight: 382.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Methoxyanilines Thiophenol ethers Phenoxy compounds Anisoles Methoxybenzenes Toluenes Alkyl aryl ethers Pyridazinones Vinylogous thioesters Heteroaromatic compounds Methyl esters Lactams Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Methoxyaniline - Phenoxy compound - Anisole - Thiophenol ether - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Pyridazinone - Monocyclic benzene moiety - Benzenoid - Pyridazine - Vinylogous thioester - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 382.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 382.099 Da
• Monoisotopic Mass: 382.099 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 617.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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