2-((1-(3,4-Dimethoxyphenethyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid , CAS No.685130-30-7

CAS: 685130-30-7 Cat. No.: D956409 Molecular Weight: 416.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCN2C(=O)CC(C2=O)SC3=C(C=CC=N3)C(=O)O)OC
• IUPAC Name: 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
• InChIKey: QRLZSKWYTPMQKP-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O6S/c1-27-14-6-5-12(10-15(14)28-2)7-9-22-17(23)11-16(19(22)24)29-18-13(20(25)26)4-3-8-21-18/h3-6,8,10,16H,7,9,11H2,1-2H3,(H,25,26)
• Molecular Weight: 416.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Pyridinecarboxylic acids Phenoxy compounds Anisoles Alkyl aryl ethers Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Carboxylic acid imide, n-substituted - Pyridine - Vinylogous thioester - Pyrrolidone - N-alkylpyrrolidine - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Pyrrolidine - Lactam - Thioether - Sulfenyl compound - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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: 416.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 416.104 Da
• Monoisotopic Mass: 416.104 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 618.000
• 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