Research chemical
CAS Number: 681267-81-2
![N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide molecular structure, CAS 681267-81-2](/structure-images/681267-81-2.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5065031
Exact Mass
425.104542
InChIKey
GHABBWXKEZDIOA-UHFFFAOYSA-N
SMILES String
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1C
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is identified by CAS 681267-81-2, with molecular formula C21H19N3O5S, molecular weight 425.5, InChIKey GHABBWXKEZDIOA-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
30
H-bond acceptors
8
H-bond donors
1
Rotatable bonds
3
Ring count
5
Aromatic rings
3
Topological polar surface area
99.52 Ų
Computed LogP
2.9
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-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CAS 681267-81-2) is maintained as a commercial cas reference with formula C21H19N3O5S, molecular weight 425. 50 g/mol, PubChem CID 5065031.
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.