rac-N-((4S,5R)-5-methyl-3'-oxo-5,6-dihydrospiro[cyclopenta[b]thiophene-4,1'-isoindolin]-6-yl)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/C22H18N2O2S/c1-13-18(23-20(25)14-7-3-2-4-8-14)19-17(11-12-27-19)22(13)16-10-6-5-9-15(16)21(26)24-22/h2-13,18H,1H3,(H,23,25)(H,24,26)/t13-,18?,22+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: O=C(c1ccccc1)NC1c2sccc2[C@@]2([C@@H]1C)NC(=O)c1c2cccc1, 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-37520

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 204.0 - 206.0 (°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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

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

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

BFO:0000015 | process

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

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