2-mercapto-6,7-dimethoxy-3-methylquinazolin-4(3H)-one , CAS No.183170-38-9

CAS: 183170-38-9 Cat. No.: M1351284 PubChem CID: 1974252

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CN1C(=O)C2=CC(=C(C=C2NC1=S)OC)OC
• IUPAC Name: 6,7-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: BDKPWMLICQGUCR-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O3S/c1-13-10(14)6-4-8(15-2)9(16-3)5-7(6)12-11(13)17/h4-5H,1-3H3,(H,12,17)
• Isomeric SMILES: CN1C(=O)C2=CC(=C(C=C2NC1=S)OC)OC
• PubChem CID: 1974252

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: Anisoles Pyrimidones Pyrimidinethiones Alkyl aryl ethers 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Anisole - Alkyl aryl ether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidone - Pyrimidinethione - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 252.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.057 Da
• Monoisotopic Mass: 252.057 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• 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