N-[2-(3,4-diethoxyphenyl)ethyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide , CAS No.902502-82-3

CAS: 902502-82-3 Cat. No.: N946634 Molecular Weight: 480.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC(=C(S2)N3CCOCC3)C4=CC=CC=C4)OCC
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
• InChIKey: XJRACSVZNIKMPG-UHFFFAOYSA-N
• INCHI: 1S/C27H32N2O4S/c1-3-32-23-11-10-20(18-24(23)33-4-2)12-13-28-26(30)25-19-22(21-8-6-5-7-9-21)27(34-25)29-14-16-31-17-15-29/h5-11,18-19H,3-4,12-17H2,1-2H3,(H,28,30)
• Molecular Weight: 480.600

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: Phenoxy compounds Phenol ethers Dialkylarylamines 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Morpholines 2-aminothiophenes Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Thiophene carboxamide - 2,3,5-trisubstituted thiophene - Dialkylarylamine - Alkyl aryl ether - Monocyclic benzene moiety - Morpholine - Oxazinane - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - 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: 480.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 480.208 Da
• Monoisotopic Mass: 480.208 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 611.000
• 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