Research chemical
CAS Number: 647819-59-8
![Ethyl 4-(2-{5-[(4-amino(5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thioph en-2-ylthio))methyl]-4-phenyl-1,2,4-triazol-3-ylthio}acetylamino)benzoate molecular structure, CAS 647819-59-8](/structure-images/647819-59-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4306085
Exact Mass
617.133751
InChIKey
LAULGTWXHXVDBJ-UHFFFAOYSA-N
IUPAC Name
ethyl 4-[[2-[[5-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILES String
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc(N)c4c5c(sc4n3)CCC5)n2-c2ccccc2)cc1
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 4-(2-{5-[(4-amino(5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thioph en-2-ylthio))methyl]-4-phenyl-1,2,4-triazol-3-ylthio}acetylamino)benzoate is identified by CAS 647819-59-8, with molecular formula C29H27N7O3S3, molecular weight 617.8, InChIKey LAULGTWXHXVDBJ-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
42
H-bond acceptors
10
H-bond donors
3
Rotatable bonds
10
Ring count
6
Aromatic rings
5
Topological polar surface area
137.91 Ų
Computed LogP
5.54
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
80 g/mol, PubChem CID 4306085.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.