methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate

C11H11NO4S — CID 14798666

IUPACmethyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccncc2)CCC(=O)O1
InChIInChI=1S/C11H11NO4S/c1-15-10(14)11(5-2-9(13)16-11)17-8-3-6-12-7-4-8/h3-4,6-7H,2,5H2,1H3
InChIKeyMCRREUQZQRJLDM-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.38
Rot. Bonds3

About methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate

methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate (PubChem CID 14798666) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate
PubChem CID14798666
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccncc2)CCC(=O)O1
InChIInChI=1S/C11H11NO4S/c1-15-10(14)11(5-2-9(13)16-11)17-8-3-6-12-7-4-8/h3-4,6-7H,2,5H2,1H3
InChIKeyMCRREUQZQRJLDM-UHFFFAOYSA-N
XLogP1.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate?
The IUPAC name of methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate (CID 14798666) is methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate?
The canonical SMILES for methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate is COC(=O)C1(Sc2ccncc2)CCC(=O)O1.
What is the InChIKey of methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate?
The InChIKey is MCRREUQZQRJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-15-10(14)11(5-2-9(13)16-11)17-8-3-6-12-7-4-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate?
methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 14798666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).