(1E,4E)-1-(dimethylamino)-5-(2-thienyl)penta-1,4-dien-3-one , CAS No.320416-15-7

CAS: 320416-15-7 Cat. No.: E1247487 Molecular Weight: 207.29 PubChem CID: 5398504

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C=CC1=CC=CS1
• IUPAC Name: (1E,4E)-1-(dimethylamino)-5-thiophen-2-ylpenta-1,4-dien-3-one
• InChIKey: VZONDMKKYNJRQF-BSWSSELBSA-N
• INCHI: 1S/C11H13NOS/c1-12(2)8-7-10(13)5-6-11-4-3-9-14-11/h3-9H,1-2H3/b6-5+,8-7+
• Isomeric SMILES: CN(C)/C=C/C(=O)/C=C/C1=CC=CS1
• PubChem CID: 5398504
• Molecular Weight: 207.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Vinylogous amides Thiophenes Enones Acryloyl compounds Trialkylamines Ketones Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acryloyl-group - Enone - Thiophene - Alpha,beta-unsaturated ketone - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Enamine - Allylamine - Amine - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 207.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.072 Da
• Monoisotopic Mass: 207.072 Da
• Topological Polar Surface Area: 48.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1