tert-Butyl 2-amino-3-carbamoyl-4，5-dihydrothieno[2，3-c]pyridine-6(7H)-carboxylate - ≥98% , CAS No.1001020-08-1

CAS: 1001020-08-1 Cat. No.: T733038 Molecular Weight: 297.37 PubChem CID: 50873949

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)N
• IUPAC Name: tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• InChIKey: RITBMKDFXNCZCM-UHFFFAOYSA-N
• INCHI: 1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-5-4-7-8(6-16)20-11(15)9(7)10(14)17/h4-6,15H2,1-3H3,(H2,14,17)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)N
• PubChem CID: 50873949
• Molecular Weight: 297.37

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: 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxamides Vinylogous amides Heteroaromatic compounds Carbamate esters Tertiary amines Primary carboxylic acid amides Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2-aminothiophene - Heteroaromatic compound - Thiophene - Carbamic acid ester - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen 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: 297.380 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 297.115 Da
• Monoisotopic Mass: 297.115 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 410.000
• 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