Research chemical
CAS Number: 1223802-11-6
![5-[(2-Chlorophenyl)methyl]-4-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}sulfanyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one molecular structure, CAS 1223802-11-6](/structure-images/1223802-11-6.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
50770324
Exact Mass
532.079446
InChIKey
RQSHCUAGDKKUKN-UHFFFAOYSA-N
IUPAC Name
5-[(2-chlorophenyl)methyl]-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILES String
O=C1CCCN1c1ccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2Cl)cc1
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.
5-[(2-Chlorophenyl)methyl]-4-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}sulfanyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one is identified by CAS 1223802-11-6, with molecular formula C27H21ClN4O2S2, molecular weight 533.1, InChIKey RQSHCUAGDKKUKN-UHFFFAOYSA-N.
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Ordering
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
36
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
6
Ring count
6
Aromatic rings
5
Topological polar surface area
68.09 Ų
Computed LogP
6.13
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
5-[(2-Chlorophenyl)methyl]-4-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}sulfanyl)-8-thia-3,5,10-triazatricyclo[7. 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.
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