compound 1 [PMID: 20080612]   Click here for help

GtoPdb Ligand ID: 5819

Synonyms: BAS 00486818
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 96.78
Molecular weight 333.1
XLogP 3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1c(sc2c1CCCCC2)NC(=O)c1ccco1
Isomeric SMILES CCOC(=O)c1c(sc2c1CCCCC2)NC(=O)c1ccco1
InChI InChI=1S/C17H19NO4S/c1-2-21-17(20)14-11-7-4-3-5-9-13(11)23-16(14)18-15(19)12-8-6-10-22-12/h6,8,10H,2-5,7,9H2,1H3,(H,18,19)
InChI Key SCIMXCMXGZZKTB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 2-(furan-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate
Synonyms Click here for help
BAS 00486818
Database Links Click here for help
ChEMBL Ligand CHEMBL1578948
GtoPdb PubChem SID 178102444
PubChem CID 673766
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