2-(2-Thienylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine - ≥95% , CAS No.1017675-00-1

CAS: 1017675-00-1 Cat. No.: T959142 PubChem CID: 28707218

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1C=CC(=C2)N)C(=O)C3=CC=CS3
• IUPAC Name: (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
• InChIKey: BVQLTJAIEVETGK-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2OS/c15-12-4-3-10-5-6-16(9-11(10)8-12)14(17)13-2-1-7-18-13/h1-4,7-8H,5-6,9,15H2
• Isomeric SMILES: C1CN(CC2=C1C=CC(=C2)N)C(=O)C3=CC=CS3
• PubChem CID: 28707218

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Tetrahydroisoquinolines Thiophene carboxamides 2-heteroaryl carboxamides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Tetrahydroisoquinoline - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
• 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: 258.339 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 258.083 Da
• Monoisotopic Mass: 258.083 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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