Research chemical
CAS Number: 1223831-50-2
![2-({5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl}sulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide molecular structure, CAS 1223831-50-2](/structure-images/1223831-50-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
50770898
Exact Mass
502.113333
InChIKey
VWLAFNNCGQEMAO-UHFFFAOYSA-N
IUPAC Name
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILES String
COc1cccc(CNC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1
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-({5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl}sulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide is identified by CAS 1223831-50-2, with molecular formula C26H22N4O3S2, molecular weight 502.6, InChIKey VWLAFNNCGQEMAO-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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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
35
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
8
Ring count
5
Aromatic rings
5
Topological polar surface area
86.11 Ų
Computed LogP
4.47
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-({5-benzyl-6-oxo-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, 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.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.