(2-Amino-5-isopropylthiophen-3-yl)(morpholino)-methanone - ≥95% , CAS No.588714-50-5

CAS: 588714-50-5 Cat. No.: A1357550 Molecular Weight: 254.35 PubChem CID: 3252946

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(S1)N)C(=O)N2CCOCC2
• IUPAC Name: (2-amino-5-propan-2-ylthiophen-3-yl)-morpholin-4-ylmethanone
• InChIKey: SXLOMCCIVKHJQQ-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O2S/c1-8(2)10-7-9(11(13)17-10)12(15)14-3-5-16-6-4-14/h7-8H,3-6,13H2,1-2H3
• Isomeric SMILES: CC(C)C1=CC(=C(S1)N)C(=O)N2CCOCC2
• PubChem CID: 3252946
• Molecular Weight: 254.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Thiophene carboxamides 2,3,5-trisubstituted thiophenes 2-aminothiophenes Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - 2-aminothiophene - Tertiary carboxylic acid amide - Heteroaromatic compound - Vinylogous amide - Thiophene - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 254.350 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.109 Da
• Monoisotopic Mass: 254.109 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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