Research chemical
CAS Number: 498570-12-0
![2-((5-Oxo-4-phenethyl-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetic acid molecular structure, CAS 498570-12-0](/structure-images/498570-12-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
1962863
Exact Mass
440.097683
InChIKey
WCQMLALXFFJZPA-UHFFFAOYSA-N
IUPAC Name
2-[[8-oxo-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetic acid
SMILES String
O=C([O-])CSc1[nH+]nc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
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.
2-((5-Oxo-4-phenethyl-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetic acid is identified by CAS 498570-12-0, with molecular formula C21H20N4O3S2, molecular weight 440.5, InChIKey WCQMLALXFFJZPA-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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
30
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
6
Ring count
5
Aromatic rings
4
Topological polar surface area
93.57 Ų
Computed LogP
1.49
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
2-((5-Oxo-4-phenethyl-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetic acid (CAS 498570-12-0) is maintained as a commercial cas reference with formula C21H20N4O3S2, molecular weight 440.
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.