F1298-0305 , CAS No.6050-98-2

CAS: 6050-98-2 Cat. No.: F1262212 Molecular Weight: 466.9

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OCC)NC(=O)COC3=CC=C(C=C3)Cl
• IUPAC Name: diethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• InChIKey: KPSHNWOSSDLYOC-UHFFFAOYSA-N
• INCHI: 1S/C21H23ClN2O6S/c1-3-28-20(26)18-15-9-10-24(21(27)29-4-2)11-16(15)31-19(18)23-17(25)12-30-14-7-5-13(22)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,23,25)
• Molecular Weight: 466.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: N-arylamides Phenol ethers Phenoxy compounds Thiophene carboxylic acids and derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carbamate esters Vinylogous amides Organic carbonic acids and derivatives Carboxylic acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Phenoxy compound - N-arylamide - Thiophene carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Thiophene - Carboxamide group - Carboxylic acid ester - Carbonic acid derivative - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Ether - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 466.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 466.097 Da
• Monoisotopic Mass: 466.097 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 645.000
• 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