Rivaroxaban N-hydrolyse N-5-chlorothiophene-2-carbaldehyde , CAS No.1151893-81-0

CAS: 1151893-81-0 Cat. No.: R954107 PubChem CID: 57572379

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1C(OC(=O)N1C2=CC=C(C=C2)N(CCOCC(=O)O)C(=O)C3=CC=C(S3)Cl)CNC(=O)C4=CC=C(S4)Cl
• IUPAC Name: 2-[2-[N-(5-chlorothiophene-2-carbonyl)-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]anilino]ethoxy]acetic acid
• InChIKey: XEOFNNZMYBBFPT-INIZCTEOSA-N
• INCHI: 1S/C24H21Cl2N3O7S2/c25-19-7-5-17(37-19)22(32)27-11-16-12-29(24(34)36-16)15-3-1-14(2-4-15)28(9-10-35-13-21(30)31)23(33)18-6-8-20(26)38-18/h1-8,16H,9-13H2,(H,27,32)(H,30,31)/t16-/m0/s1
• Isomeric SMILES: C1[C@@H](OC(=O)N1C2=CC=C(C=C2)N(CCOCC(=O)O)C(=O)C3=CC=C(S3)Cl)CNC(=O)C4=CC=C(S4)Cl
• Alternate CAS: 1151893-81-0
• PubChem CID: 57572379

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: Thiophene carboxamides 2-heteroaryl carboxamides 2,5-disubstituted thiophenes Aryl chlorides Oxazolidinones Tertiary carboxylic acid amides Carbamate esters Heteroaromatic compounds Amino acids Tertiary amines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Aryl chloride - Aryl halide - Oxazolidinone - Tertiary carboxylic acid amide - Thiophene - Carbamic acid ester - Heteroaromatic compound - Oxazolidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - 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: 598.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 597.02 Da
• Monoisotopic Mass: 597.02 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 880.000
• 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