Research chemical
CAS Number: 393804-33-6
![ethyl 2-(2-((4-(4-nitrophenyl)-5-((2-phenylacetamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate molecular structure, CAS 393804-33-6](/structure-images/393804-33-6.png?v=struct-v3)
Product details
PubChem CID
4062327
Exact Mass
620.151175
InChIKey
PBUMDWJYZKHPFC-UHFFFAOYSA-N
IUPAC Name
ethyl 2-[[2-[[4-(4-nitrophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILES String
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCC2
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
ethyl 2-(2-((4-(4-nitrophenyl)-5-((2-phenylacetamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is identified by CAS 393804-33-6, with molecular formula C29H28N6O6S2, molecular weight 620.7, InChIKey PBUMDWJYZKHPFC-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.
For laboratory research and professional procurement workflows.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
43
H-bond acceptors
12
H-bond donors
2
Rotatable bonds
12
Ring count
5
Aromatic rings
4
Topological polar surface area
158.35 Ų
Computed LogP
4.49
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
70 g/mol, PubChem CID 4062327.
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.