N-((2R)-1-methoxy-2-((R)-3-oxo-1-(thiophen-3-yl)isoindolin-1-yl)propyl)benzamide

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C23H22N2O3S/c1-15(22(28-2)24-20(26)16-8-4-3-5-9-16)23(17-12-13-29-14-17)19-11-7-6-10-18(19)21(27)25-23/h3-15,22H,1-2H3,(H,24,26)(H,25,27)/t15-,22?,23-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COC([C@@H]([C@]1(NC(=O)c2c1cccc2)c1cscc1)C)NC(=O)c1ccccc1, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-48231

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 186.0 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations