methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

C20H20N2O5S — CID 71708425

IUPACmethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)CC(c1cnn(C)c1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C20H20N2O5S/c1-22-11-13(10-21-22)16(9-18(24)26-2)20-19(25)17(23)8-14(27-20)12-28-15-6-4-3-5-7-15/h3-8,10-11,16,25H,9,12H2,1-2H3
InChIKeyPFSOLXPJEPQKQE-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.07
Rot. Bonds7

About methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 71708425) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID71708425
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)CC(c1cnn(C)c1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C20H20N2O5S/c1-22-11-13(10-21-22)16(9-18(24)26-2)20-19(25)17(23)8-14(27-20)12-28-15-6-4-3-5-7-15/h3-8,10-11,16,25H,9,12H2,1-2H3
InChIKeyPFSOLXPJEPQKQE-UHFFFAOYSA-N
XLogP3.07
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.07
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-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (CID 71708425) is methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate is COC(=O)CC(c1cnn(C)c1)c1oc(CSc2ccccc2)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is PFSOLXPJEPQKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-22-11-13(10-21-22)16(9-18(24)26-2)20-19(25)17(23)8-14(27-20)12-28-15-6-4-3-5-7-15/h3-8,10-11,16,25H,9,12H2,1-2H3.
What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 400.46 g/mol, XLogP of 3.07, 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-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 71708425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).