ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate , CAS No.301305-76-0

CAS: 301305-76-0 Cat. No.: E948068 Molecular Weight: 375.400 EC Number: 141-205-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• InChIKey: UEKFHFJQYIKZRO-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO5S/c1-4-25-19(22)16-12-6-5-7-15(12)26-18(16)20-17(21)11-8-9-13(23-2)14(10-11)24-3/h8-10H,4-7H2,1-3H3,(H,20,21)
• Molecular Weight: 375.400

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: Benzamides Thiophene carboxylic acids and derivatives Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Aromatic heteropolycyclic 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: 375.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 375.114 Da
• Monoisotopic Mass: 375.114 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 516.000
• 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