Research chemical
CAS Number: 1206991-87-8
![N-(5-chloro-2-methylphenyl)-2-{14-oxo-9-thia-11,13,15,16-tetraazatetracyclo[8.7.0.0^{2,8}.0^{13,17}]heptadeca-1(10),2(8),11,16-tetraen-15-yl}acetamide molecular structure, CAS 1206991-87-8](/structure-images/1206991-87-8.png?v=struct-v3)
Product details
PubChem CID
45498778
Exact Mass
441.102624
InChIKey
JSTCZGCRXBNBJJ-UHFFFAOYSA-N
IUPAC Name
N-(5-chloro-2-methylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
SMILES String
Cc1ccc(Cl)cc1NC(=O)Cn1nc2c3c4c(sc3ncn2c1=O)CCCCC4
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.
N-(5-chloro-2-methylphenyl)-2-{14-oxo-9-thia-11,13,15,16-tetraazatetracyclo[8.7.0.0^{2,8}.0^{13,17}]heptadeca-1(10),2(8),11,16-tetraen-15-yl}acetamide is identified by CAS 1206991-87-8, with molecular formula C21H20ClN5O2S, molecular weight 441.9, InChIKey JSTCZGCRXBNBJJ-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
7
H-bond donors
1
Rotatable bonds
3
Ring count
5
Aromatic rings
4
Topological polar surface area
81.29 Ų
Computed LogP
3.98
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
N-(5-chloro-2-methylphenyl)-2-{14-oxo-9-thia-11,13,15,16-tetraazatetracyclo[8. 7. 0. 0^{2,8}.
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, drug-like rule profile.
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.