N-Allyl-4，5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxamide - ≥98% , CAS No.175217-20-6

CAS: 175217-20-6 Cat. No.: N710391 Molecular Weight: 267.46 EC Number: 605-752-9 PubChem CID: 9881821

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C
• IUPAC Name: 4,5-dimethyl-N-prop-2-enyl-2-trimethylsilylthiophene-3-carboxamide
• InChIKey: MXMXHPPIGKYTAR-UHFFFAOYSA-N
• INCHI: 1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15)
• Isomeric SMILES: CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C
• PubChem CID: 9881821
• Molecular Weight: 267.46

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: Alkylarylsilanes Heteroaromatic compounds Secondary carboxylic acid amides Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Alkylsilanes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxamide - Alkylarylsilane - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic salt - Organosilicon compound - Hydrocarbon derivative - Alkylsilane - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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: monocarboxylic acid amide - thiophenes - olefinic compound - amide fungicide - organosilicon compound

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 267.460 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 267.111 Da
• Monoisotopic Mass: 267.111 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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

XLogP3