BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Ethyl N-(3-carbamoylthiophen-2-yl)carbamate

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

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Molecular Formula: C8H10N2O3S

Natural Isotopic Abundance Mass: 214.24159999999992

Mono-Isotopic Molecular Masses:

  • C12N14: 214.04121319
  • C13N14: 222.06805189400004
  • C12N15: 216.03528297600002
  • C13N15: 224.06212168000005

InChI string: InChI=1S/C8H10N2O3S/c1-2-13-8(12)10-7-5(6(9)11)3-4-14-7/h3-4H,2H2,1H3,(H2,9,11)(H,10,12)

IUPAC: ethyl N-(3-carbamoylthiophen-2-yl)carbamate

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)