Research chemical
CAS Number: 1040645-68-8
![4-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-5-[(thiophen-2-yl)methyl]-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 1040645-68-8](/structure-images/1040645-68-8.png?v=struct-v3)
Product details
PubChem CID
27375005
Exact Mass
472.989331
InChIKey
BRKXCQDTSDRKCQ-UHFFFAOYSA-N
IUPAC Name
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-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=c1c2sc3ncccc3c2nc(SCc2c(F)cccc2Cl)n1Cc1cccs1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
4-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-5-[(thiophen-2-yl)methyl]-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 1040645-68-8, with molecular formula C21H13ClFN3OS3, molecular weight 474, InChIKey BRKXCQDTSDRKCQ-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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For laboratory research and professional procurement workflows.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
30
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
5
Ring count
5
Aromatic rings
5
Topological polar surface area
47.78 Ų
Computed LogP
6.2
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
4-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-5-[(thiophen-2-yl)methyl]-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.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.