N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxamide , CAS No.98215-46-4

CAS: 98215-46-4 Cat. No.: N1014230 PubChem CID: 2059988

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CS2)OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxamide
• InChIKey: GTGJRYCDRSYMBB-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO3S/c1-18-12-6-5-11(10-13(12)19-2)7-8-16-15(17)14-4-3-9-20-14/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
• Isomeric SMILES: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CS2)OC
• Alternate CAS: 98215-46-4
• PubChem CID: 2059988

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Thiophene carboxamides Phenoxy compounds Anisoles 2-heteroaryl carboxamides Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Phenol ether - Alkyl aryl ether - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 291.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 291.093 Da
• Monoisotopic Mass: 291.093 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 313.000
• 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