3-amino-N-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide , CAS No.442556-62-9

CAS: 442556-62-9 Cat. No.: A940669 Molecular Weight: 409.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C=C3C(=C(SC3=N2)C(=O)NC4=CC5=C(C=C4)OCO5)N)C(=O)C1)C
• IUPAC Name: 3-amino-N-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
• InChIKey: VXHHAZCUNMRWEU-UHFFFAOYSA-N
• INCHI: 1S/C21H19N3O4S/c1-21(2)7-13-11(14(25)8-21)6-12-17(22)18(29-20(12)24-13)19(26)23-10-3-4-15-16(5-10)28-9-27-15/h3-6H,7-9,22H2,1-2H3,(H,23,26)
• Molecular Weight: 409.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Benzodioxoles Thiophene carboxamides 2-heteroaryl carboxamides Aryl alkyl ketones Pyridines and derivatives Aminothiophenes Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Acetals Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Benzodioxole - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aryl alkyl ketone - Aryl ketone - Aminothiophene - Pyridine - Benzenoid - Heteroaromatic compound - Thiophene - Vinylogous amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Amino acid or derivatives - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 409.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 409.11 Da
• Monoisotopic Mass: 409.11 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 689.000
• 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