Research chemical
CAS Number: 1223754-41-3
![4-{[2-(2,5-Dimethylphenyl)-2-oxoethyl]sulfanyl}-5-[(4-methoxyphenyl)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 1223754-41-3](/structure-images/1223754-41-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
50770099
Exact Mass
501.118084
InChIKey
VRYIDRXNVKRQMU-UHFFFAOYSA-N
IUPAC Name
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[(4-methoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILES String
COc1ccc(Cn2c(SCC(=O)c3cc(C)ccc3C)nc3c(sc4ncccc43)c2=O)cc1
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-(2,5-Dimethylphenyl)-2-oxoethyl]sulfanyl}-5-[(4-methoxyphenyl)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 1223754-41-3, with molecular formula C27H23N3O3S2, molecular weight 501.6, InChIKey VRYIDRXNVKRQMU-UHFFFAOYSA-N.
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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
6
H-bond donors
0
Rotatable bonds
7
Ring count
5
Aromatic rings
5
Topological polar surface area
74.08 Ų
Computed LogP
5.65
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
4-{[2-(2,5-Dimethylphenyl)-2-oxoethyl]sulfanyl}-5-[(4-methoxyphenyl)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, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
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