Research chemical
CAS Number: 330684-98-5
![Ethyl 2-(3-(2,2,2-trichloro-1-(4-methylbenzamido)ethyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate molecular structure, CAS 330684-98-5](/structure-images/330684-98-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5065974
Exact Mass
547.032467
InChIKey
SCVDLZHOQFHHQH-UHFFFAOYSA-N
IUPAC Name
ethyl 2-[[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES String
CCOC(=O)c1c(NC(=S)NC(NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)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-(3-(2,2,2-trichloro-1-(4-methylbenzamido)ethyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate is identified by CAS 330684-98-5, with molecular formula C22H24Cl3N3O3S2, molecular weight 548.9, InChIKey SCVDLZHOQFHHQH-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
33
H-bond acceptors
6
H-bond donors
3
Rotatable bonds
6
Ring count
3
Aromatic rings
2
Topological polar surface area
79.46 Ų
Computed LogP
5.52
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
Ethyl 2-(3-(2,2,2-trichloro-1-(4-methylbenzamido)ethyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (CAS 330684-98-5) is maintained as a commercial cas reference with formula C22H24Cl3N3O3S2, molecular weight 548.
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.