VU0152099   Click here for help

GtoPdb Ligand ID: 3256

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 2
Rotatable bonds 4
Topological polar surface area 114.71
Molecular weight 355.1
XLogP 2.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(C)c2c(n1)sc(c2N)C(=O)NCc1ccc2c(c1)OCO2
Isomeric SMILES Cc1cc(C)c2c(n1)sc(c2N)C(=O)NCc1ccc2c(c1)OCO2
InChI InChI=1S/C18H17N3O3S/c1-9-5-10(2)21-18-14(9)15(19)16(25-18)17(22)20-7-11-3-4-12-13(6-11)24-8-23-12/h3-6H,7-8,19H2,1-2H3,(H,20,22)
InChI Key AZOGCTMOKNTHIU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[5,4-b]pyridine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 178100299
PubChem CID 1541501
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