Tert-butyl 2-[(8,9-dimethoxy-2-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetate , CAS No.672949-29-0

CAS: 672949-29-0 Cat. No.: T959094 Molecular Weight: 391.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CSC1=NC2=CC(=C(C=C2C3=NC(=O)CN31)OC)OC
• IUPAC Name: tert-butyl 2-[(8,9-dimethoxy-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetate
• InChIKey: COWIQHFIMKUBOY-UHFFFAOYSA-N
• INCHI: 1S/C18H21N3O5S/c1-18(2,3)26-15(23)9-27-17-19-11-7-13(25-5)12(24-4)6-10(11)16-20-14(22)8-21(16)17/h6-7H,8-9H2,1-5H3
• Molecular Weight: 391.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Alpha amino acids and derivatives Anisoles Alkyl aryl ethers Imidazolinones N-acylimines Isothioureas Carboxylic acid esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidamides Carboxamidines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinazoline - Anisole - Phenol ether - Alkyl aryl ether - Imidazolinone - Benzenoid - 2-imidazoline - Carboxylic acid ester - Isothiourea - N-acylimine - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Sulfenyl compound - Carboximidamide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 391.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 391.12 Da
• Monoisotopic Mass: 391.12 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 672.000
• 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