Research chemical
CAS Number: 315679-53-9
![10-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]-11-(prop-2-en-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one molecular structure, CAS 315679-53-9](/structure-images/315679-53-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2132689
Exact Mass
543.126204
InChIKey
NOKIDXRMYGXCQX-UHFFFAOYSA-N
IUPAC Name
10-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILES String
C=CCn1c(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)nc2sc3c(c2c1=O)CCC3
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.
10-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]-11-(prop-2-en-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one is identified by CAS 315679-53-9, with molecular formula C27H24F3N3O2S2, molecular weight 543.6, InChIKey NOKIDXRMYGXCQX-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
37
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
7
Ring count
5
Aromatic rings
4
Topological polar surface area
56.89 Ų
Computed LogP
6.53
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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
10-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]-11-(prop-2-en-1-yl)-7-thia-9,11-diazatricyclo[6. 4. 0.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.