Ethyl 2-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)acetate , CAS No.146381-66-0

CAS: 146381-66-0 Cat. No.: E668417 Molecular Weight: 297.4 PubChem CID: 704281

Synonyms

ethyl 2-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)acetate | ethyl 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate | IFLab1_004135 | HMS1423L21 | BDBM50480848 | CCG-23206 | MFCD02329917 | STK993118 | AKOS000269166 | EU-0081

Storage

Room temperature

Specifications

Synonyms

ethyl 2-(4-amino-5, 6-dimethylthiopheno[2, 3-d]pyrimidin-2-ylthio)acetate | ethyl 2-(4-amino-5, 6-dimethylthieno[2, 3-d]pyrimidin-2-yl)sulfanylacetate | IFLab1_004135 | HMS1423L21 | BDBM50480848 | CCG-23206 | MFCD02329917 | STK993118 | AKOS000269166 | EU-0081

Storage

Room temperature

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=NC(=C2C(=C(SC2=N1)C)C)N
• IUPAC Name: ethyl 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
• InChIKey: MTIJJOSOEBIMHV-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O2S2/c1-4-17-8(16)5-18-12-14-10(13)9-6(2)7(3)19-11(9)15-12/h4-5H2,1-3H3,(H2,13,14,15)
• Isomeric SMILES: CCOC(=O)CSC1=NC(=C2C(=C(SC2=N1)C)C)N
• PubChem CID: 704281
• Molecular Weight: 297.4

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: Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Thiophenes Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Pyrimidine - Imidolactam - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Sulfenyl compound - Azacycle - Thioether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - 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

Associated Targets(Human)

ABCB1 Tchem Multidrug resistance protein 1 (1 Activities)

Discover Target: ABCB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 297.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 297.061 Da
• Monoisotopic Mass: 297.061 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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