Research chemical
CAS Number: 1005053-62-2
![2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile molecular structure, CAS 1005053-62-2](/structure-images/1005053-62-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2917485
Exact Mass
455.130363
InChIKey
XZNBMIFJAYRVKG-UHFFFAOYSA-N
IUPAC Name
2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILES String
N#Cc1c(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3C2=O)sc2c1CCCC2
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is identified by CAS 1005053-62-2, with molecular formula C26H21N3O3S, molecular weight 455.5, InChIKey XZNBMIFJAYRVKG-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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XLogP
5
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
33
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
3
Ring count
6
Aromatic rings
3
Topological polar surface area
73.64 Ų
Computed LogP
4.55
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 1005053-62-2) is an English MolGraph catalog reference, molecular formula C26H21N3O3S and molecular weight 455. 50 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, bioactivity screening workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.