Research chemical
CAS Number: 499232-27-8
![methyl 2-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate molecular structure, CAS 499232-27-8](/structure-images/499232-27-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3538985
Exact Mass
445.058855
InChIKey
DXUJEMIOTRFHJX-UHFFFAOYSA-N
IUPAC Name
methyl 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILES String
COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)sc2c1CCC2
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.
methyl 2-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate is identified by CAS 499232-27-8, with molecular formula C20H19N3O3S3, molecular weight 445.6, InChIKey DXUJEMIOTRFHJX-UHFFFAOYSA-N.
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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
29
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
5
Ring count
5
Aromatic rings
3
Topological polar surface area
81.18 Ų
Computed LogP
4.25
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
methyl 2-(2-{7-thia-9,11-diazatricyclo[6. 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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