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Computed Structure Descriptors
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What are the key identifiers for Ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 393850-98-1)?
Ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is identified by CAS 393850-98-1, with molecular formula C31H32N6O8S2, molecular weight 680.8, InChIKey BXIFMQBTGZUUBX-UHFFFAOYSA-N.
Can I request a COA for CAS 393850-98-1?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 393850-98-1 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Show calculated structure fields
Heavy atom count
47
H-bond acceptors
14
H-bond donors
2
Rotatable bonds
13
Ring count
5
Aromatic rings
4
Topological polar surface area
176.81 Ų
Computed LogP
4.97
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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.
Catalog Facts
Structural features
80 g/mol, PubChem CID 4338537.
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.
Documentation needs
Review supplier documentation before handling; for research use only.
![Ethyl 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate molecular structure, CAS 393850-98-1](/structure-images/393850-98-1.png?v=struct-v2)