2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile - ≥97% , CAS No.42225-04-7

CAS: 42225-04-7 Cat. No.: A680132 Molecular Weight: 192.28 EC Number: 664-197-0 PubChem CID: 591744

GRADE & PURITY ≥97%

Synonyms

2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | 2-Amino-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Amino-6-methyl-4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carbonitrile | 2-Amino-3-cyano-6-methyl-4, 5, 6, 7-tetrahydrobenzo[b]thiophene

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CCC2=C(C1)SC(=C2C#N)N
• IUPAC Name: 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• InChIKey: VDMBPDMXBJUYMB-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
• Isomeric SMILES: CC1CCC2=C(C1)SC(=C2C#N)N
• PubChem CID: 591744
• Molecular Weight: 192.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Heteroaromatic compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Heteroaromatic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• 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

Associated Targets(non-human)

Mycolicibacterium smegmatis (8003 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 192.280 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 192.072 Da
• Monoisotopic Mass: 192.072 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1