diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate

C11H13NO5S — CID 135439319

IUPACdiethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c(=S)[nH]c1O
InChIInChI=1S/C11H13NO5S/c1-3-16-10(14)6-5-7(11(15)17-4-2)9(18)12-8(6)13/h5H,3-4H2,1-2H3,(H2,12,13,18)
InChIKeyLJCCBEAASSBLGC-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.80
Rot. Bonds4

About diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate

diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate (PubChem CID 135439319) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
PubChem CID135439319
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namediethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c(=S)[nH]c1O
InChIInChI=1S/C11H13NO5S/c1-3-16-10(14)6-5-7(11(15)17-4-2)9(18)12-8(6)13/h5H,3-4H2,1-2H3,(H2,12,13,18)
InChIKeyLJCCBEAASSBLGC-UHFFFAOYSA-N
XLogP1.80
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 972820
ethyl 5-fluoro-2-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 135741598
ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 131014077
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 3-amino-2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 71434385
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate (CID 135439319) is diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c(=S)[nH]c1O.
What is the InChIKey of diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate?
The InChIKey is LJCCBEAASSBLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-3-16-10(14)6-5-7(11(15)17-4-2)9(18)12-8(6)13/h5H,3-4H2,1-2H3,(H2,12,13,18).
What are the key properties of diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate?
diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate has a molecular weight of 271.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 135439319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).