Research chemical
CAS Number: 1189730-91-3
![12-{[(3-Methoxyphenyl)methyl]sulfanyl}-8-(3-methylbutyl)-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9,11-tetraen-7-one molecular structure, CAS 1189730-91-3](/structure-images/1189730-91-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
50770450
Exact Mass
414.118418
InChIKey
QAOYRUQRSSAURF-UHFFFAOYSA-N
IUPAC Name
12-[(3-methoxyphenyl)methylsulfanyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILES String
COc1cccc(CSc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)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.
12-{[(3-Methoxyphenyl)methyl]sulfanyl}-8-(3-methylbutyl)-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9,11-tetraen-7-one is identified by CAS 1189730-91-3, with molecular formula C20H22N4O2S2, molecular weight 414.5, InChIKey QAOYRUQRSSAURF-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
28
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
7
Ring count
4
Aromatic rings
4
Topological polar surface area
61.42 Ų
Computed LogP
4.45
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
12-{[(3-Methoxyphenyl)methyl]sulfanyl}-8-(3-methylbutyl)-5-thia-1,8,10,11-tetraazatricyclo[7. 3. 0. 0^{2,6}]dodeca-2(6),3,9,11-tetraen-7-one (CAS 1189730-91-3) is maintained as a commercial cas reference with formula C20H22N4O2S2, molecular weight 414.
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.