Research chemical
2-{2-[1-(2,5-Dimethoxy-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CAS Number: 1005072-50-3
![2-{2-[1-(2,5-Dimethoxy-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester molecular structure, CAS 1005072-50-3](/structure-images/1005072-50-3.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C27H36N2O6S
- Molecular weight
- 516.7 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
4360051
Exact Mass
516.229408
InChIKey
UELADTJVDCZMTL-UHFFFAOYSA-N
IUPAC Name
methyl 2-[[2-[1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILES String
COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)ccc2OC)sc(C)c1C
Physical Properties
No physical property values available.
Show more physical data
XLogP
4.8
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
36
H-bond acceptors
8
H-bond donors
2
Rotatable bonds
7
Ring count
4
Aromatic rings
2
Topological polar surface area
97.33 Ų
Computed LogP
4.48
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.
Catalog Facts
Structural features
2-{2-[1-(2,5-Dimethoxy-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester (CAS 1005072-50-3) is an English MolGraph catalog reference, molecular formula C27H36N2O6S and molecular weight 516.
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, bioactivity screening workflows, 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.
Applications & Classification
Biological target reference
ChEMBL reports experimental activity evidence for: Geminin (Homo sapiens) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Geminin
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for 2-{2-[1-(2,5-Dimethoxy-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester (CAS 1005072-50-3)?
2-{2-[1-(2,5-Dimethoxy-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester is identified by CAS 1005072-50-3, with molecular formula C27H36N2O6S, molecular weight 516.7, InChIKey UELADTJVDCZMTL-UHFFFAOYSA-N.
Does CAS 1005072-50-3 have reported biological target evidence?
ChEMBL contains qualifying experimental assay evidence associated with Geminin, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Can I request a COA for CAS 1005072-50-3?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for 2-{2-[1-(2,5-Dimethoxy-phenyl)-4a-hydroxy-octahydro-isoquinolin-2-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 1005072-50-3 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.