UZ8PC8Mpj4 - ≥98% , CAS No.931204-39-6

CAS: 931204-39-6 Cat. No.: U930423 Molecular Weight: 453.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1[C@@H](OC(=O)N1C2=CC=C(C=C2)NCCOCC(=O)O)CNC(=O)C3=CC=C(S3)Cl
• IUPAC Name: 2-[2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]anilino]ethoxy]acetic acid
• InChIKey: AONZTKUREAFWOY-AWEZNQCLSA-N
• INCHI: 1S/C19H20ClN3O6S/c20-16-6-5-15(30-16)18(26)22-9-14-10-23(19(27)29-14)13-3-1-12(2-4-13)21-7-8-28-11-17(24)25/h1-6,14,21H,7-11H2,(H,22,26)(H,24,25)/t14-/m0/s1
• Molecular Weight: 453.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: Phenylalkylamines 2-heteroaryl carboxamides Aniline and substituted anilines Secondary alkylarylamines 2,5-disubstituted thiophenes Oxazolidinones Aryl chlorides Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Organic oxides Organochlorides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Thiophene carboxamide - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - 2,5-disubstituted thiophene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Oxazolidine - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Oxacycle - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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: 453.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 453.076 Da
• Monoisotopic Mass: 453.076 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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