Ethyl 2-(4-hydroxyquinazolin-2-ylthio)acetate , CAS No.18593-82-3

CAS: 18593-82-3 Cat. No.: E1031853 분자식: C₁₂H₁₂N₂O₃S 분자량: 264.3 PubChem CID: 135403567

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1

IUPAC Name

ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate

InChIKey

VSKGYAGUEJPPQV-UHFFFAOYSA-N

INCHI

1S/C12H12N2O3S/c1-2-17-10(15)7-18-12-13-9-6-4-3-5-8(9)11(16)14-12/h3-6H,2,7H2,1H3,(H,13,14,16)

이성체 SMILES

CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1

PubChem CID

135403567

분자량

264.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Alkylarylthioethers Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 264.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 264.057 Da
• Monoisotopic Mass: 264.057 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 370.000
• 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