Research chemical
CAS Number: 1007999-84-9
![Methyl [1-({[(3-chloro-1-benzothien-2-yl)carbonyl]amino}carbonothioyl)-3-oxo-2-piperazinyl]acetate molecular structure, CAS 1007999-84-9](/structure-images/1007999-84-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2980220
Exact Mass
425.027076
InChIKey
ADOLTVMTEATKJU-UHFFFAOYSA-N
IUPAC Name
methyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILES String
COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl
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.
Methyl [1-({[(3-chloro-1-benzothien-2-yl)carbonyl]amino}carbonothioyl)-3-oxo-2-piperazinyl]acetate is identified by CAS 1007999-84-9, with molecular formula C17H16ClN3O4S2, molecular weight 425.9, InChIKey ADOLTVMTEATKJU-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Nuclear receptor ROR-gamma. These records do not establish therapeutic efficacy or clinical use.
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.
XLogP
2.5
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
27
H-bond acceptors
7
H-bond donors
2
Rotatable bonds
3
Ring count
3
Aromatic rings
2
Topological polar surface area
87.74 Ų
Computed LogP
1.93
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
Methyl [1-({[(3-chloro-1-benzothien-2-yl)carbonyl]amino}carbonothioyl)-3-oxo-2-piperazinyl]acetate (CAS 1007999-84-9) is an English MolGraph catalog reference, molecular formula C17H16ClN3O4S2 and molecular weight 425. 90 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
ChEMBL reports experimental activity evidence for: Nuclear receptor ROR-gamma (Mus musculus) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Nuclear receptor ROR-gamma
Mus musculus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 6.2
Experimental evidence source: ChEMBL
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.