2-(Diethylamino)ethyl 4-(Thiophene-2-carboxamido)benzoate - ≥97% , CAS No.712305-93-6

CAS: 712305-93-6 Cat. No.: E692724 Molecular Weight: 346.4 PubChem CID: 4164579

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CS2
• IUPAC Name: 2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
• InChIKey: OXCGXXXRSQRTRD-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O3S/c1-3-20(4-2)11-12-23-18(22)14-7-9-15(10-8-14)19-17(21)16-6-5-13-24-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,19,21)
• Isomeric SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CS2
• PubChem CID: 4164579
• Molecular Weight: 346.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzoic acid esters Thiophene carboxamides Benzoyl derivatives 2-heteroaryl carboxamides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Carboxylic acid esters Amino acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzoate ester - Benzoic acid or derivatives - 2-heteroaryl carboxamide - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 346.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 346.135 Da
• Monoisotopic Mass: 346.135 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 407.000
• 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