methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate

C24H20N2O5S — CID 71709725

IUPACmethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
SMILESCOC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1cccc2nccnc12
InChIInChI=1S/C24H20N2O5S/c1-30-21(28)13-18(17-8-5-9-19-22(17)26-11-10-25-19)24-23(29)20(27)12-15(31-24)14-32-16-6-3-2-4-7-16/h2-12,18,29H,13-14H2,1H3
InChIKeyYESKGHPYBWLSRD-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.28
Rot. Bonds7

About methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate

methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate (PubChem CID 71709725) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
PubChem CID71709725
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namemethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
SMILESCOC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1cccc2nccnc12
InChIInChI=1S/C24H20N2O5S/c1-30-21(28)13-18(17-8-5-9-19-22(17)26-11-10-25-19)24-23(29)20(27)12-15(31-24)14-32-16-6-3-2-4-7-16/h2-12,18,29H,13-14H2,1H3
InChIKeyYESKGHPYBWLSRD-UHFFFAOYSA-N
XLogP4.28
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate?
The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate (CID 71709725) is methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate?
The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate is COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1cccc2nccnc12.
What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate?
The InChIKey is YESKGHPYBWLSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-21(28)13-18(17-8-5-9-19-22(17)26-11-10-25-19)24-23(29)20(27)12-15(31-24)14-32-16-6-3-2-4-7-16/h2-12,18,29H,13-14H2,1H3.
What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate?
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate has a molecular weight of 448.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate is sourced from PubChem (CID 71709725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).