Research chemical
CAS Number: 393817-96-4
![ethyl 2-{2-[(5-{[(3-methoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate molecular structure, CAS 393817-96-4](/structure-images/393817-96-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4063328
Exact Mass
664.17739
InChIKey
XETVBZOXWSZBKG-UHFFFAOYSA-N
IUPAC Name
ethyl 2-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES String
CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccc(OC)c3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
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.
ethyl 2-{2-[(5-{[(3-methoxyphenyl)formamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is identified by CAS 393817-96-4, with molecular formula C31H32N6O7S2, molecular weight 664.8, InChIKey XETVBZOXWSZBKG-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
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
46
H-bond acceptors
13
H-bond donors
2
Rotatable bonds
12
Ring count
5
Aromatic rings
4
Topological polar surface area
167.58 Ų
Computed LogP
5.35
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.
Structural features
80 g/mol, PubChem CID 4063328.
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.
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.