5-methyl-5-(5-methylthiophen-3-yl)-4-oxo-4,5-dihydrofuran-2-carboxylic acid   

GtoPdb Ligand ID: 1599

Synonyms: compound 5aj [PMID: 17358052] [1]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 91.84
Molecular weight 238.03
XLogP 0.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
Isomeric SMILES Cc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
InChI InChI=1S/C11H10O4S/c1-6-3-7(5-16-6)11(2)9(12)4-8(15-11)10(13)14/h3-5H,1-2H3,(H,13,14)
InChI Key NNWGOUJBCKZULC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-methyl-5-(5-methylthiophen-3-yl)-4-oxofuran-2-carboxylic acid
Synonyms
compound 5aj [PMID: 17358052] [1]
Database Links
BindingDB Ligand 50208135
ChEMBL Ligand CHEMBL424938
GtoPdb PubChem SID 135649839
PubChem CID 11436345
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