N-(2-Acetyl-5-tert-butyl-thiophen-3-yl) succinamic acid , CAS No.187334-30-1

CAS: 187334-30-1 Cat. No.: N994438 Molecular Weight: 297.37 PubChem CID: 2808306

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=C(S1)C(C)(C)C)NC(=O)CCC(=O)O
• IUPAC Name: 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobutanoic acid
• InChIKey: XMCLFLQWXHXSGS-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO4S/c1-8(16)13-9(7-10(20-13)14(2,3)4)15-11(17)5-6-12(18)19/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)
• Isomeric SMILES: CC(=O)C1=C(C=C(S1)C(C)(C)C)NC(=O)CCC(=O)O
• PubChem CID: 2808306
• Molecular Weight: 297.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Aryl alkyl ketones 2,3,5-trisubstituted thiophenes Fatty amides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - 2,3,5-trisubstituted thiophene - Aryl ketone - Aryl alkyl ketone - Fatty amide - Fatty acyl - Vinylogous amide - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Ketone - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group 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: 297.370 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 297.103 Da
• Monoisotopic Mass: 297.103 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 402.000
• 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