[(5,6-Dimethylthieno[2,3-d]Pyrimidin-4-Yl)Sulfanyl]Acetic Acid - ≥97% , CAS No.296262-16-3

CAS: 296262-16-3 Cat. No.: D1369356 Molecular Weight: 254.32 EC Number: 194-446-4 PubChem CID: 716402

GRADE & PURITY ≥97%

Synonyms

(5,6-Dimethyl-thieno[2,3- d ]pyrimidin-4-ylsulfany | (5,6-Dimethyl-thieno[2,3- d ]pyrimidin-4-ylsulfanyl)-acetic acid | (5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-acetic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(5, 6-Dimethyl-thieno[2, 3- d ]pyrimidin-4-ylsulfany | (5, 6-Dimethyl-thieno[2, 3- d ]pyrimidin-4-ylsulfanyl)-acetic acid | (5, 6-Dimethyl-thieno[2, 3-d]pyrimidin-4-ylsulfanyl)-acetic acid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(SC2=C1C(=NC=N2)SCC(=O)O)C
• IUPAC Name: 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
• InChIKey: VSOXJMQZOPRPGI-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2S2/c1-5-6(2)16-10-8(5)9(11-4-12-10)15-3-7(13)14/h4H,3H2,1-2H3,(H,13,14)
• Isomeric SMILES: CC1=C(SC2=C1C(=NC=N2)SCC(=O)O)C
• PubChem CID: 716402
• Molecular Weight: 254.32

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: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Thiophenes Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - 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
• 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: 254.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 254.018 Da
• Monoisotopic Mass: 254.018 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 278.000
• 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