3-(4-methoxybenzyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione - ≥95% , CAS No.1223888-84-3

CAS: 1223888-84-3 Cat. No.: M1034853 Molecular Weight: 288.32 PubChem CID: 45030945

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)NC2=O
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• InChIKey: GBVIVVHEVHMWEO-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O3S/c1-19-10-4-2-9(3-5-10)8-16-13(17)12-11(6-7-20-12)15-14(16)18/h2-7H,8H2,1H3,(H,15,18)
• Isomeric SMILES: COC1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)NC2=O
• PubChem CID: 45030945
• Molecular Weight: 288.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Pyrimidones Alkyl aryl ethers Vinylogous amides Thiophenes Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Lactam - Urea - Azacycle - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 288.320 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 288.057 Da
• Monoisotopic Mass: 288.057 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 396.000
• 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