Diethyl 2-({5-[2-(methoxycarbonyl)-3-thienyl]-2-furyl}methylene)malonate , CAS No.241488-43-7

CAS: 241488-43-7 Cat. No.: D1300861 Molecular Weight: 378.4 PubChem CID: 2764741

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CC1=CC=C(O1)C2=C(SC=C2)C(=O)OC)C(=O)OCC
• IUPAC Name: diethyl 2-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]propanedioate
• InChIKey: NCSKTWLJWAQFHC-UHFFFAOYSA-N
• INCHI: 1S/C18H18O7S/c1-4-23-16(19)13(17(20)24-5-2)10-11-6-7-14(25-11)12-8-9-26-15(12)18(21)22-3/h6-10H,4-5H2,1-3H3
• Isomeric SMILES: CCOC(=O)C(=CC1=CC=C(O1)C2=C(SC=C2)C(=O)OC)C(=O)OCC
• PubChem CID: 2764741
• Molecular Weight: 378.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Thiophene carboxylic acids and derivatives Fatty acid esters Methyl esters Heteroaromatic compounds Furans Enoate esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Thiophene carboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Furan - Thiophene - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl 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: 378.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 378.077 Da
• Monoisotopic Mass: 378.077 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 540.000
• 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