methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

C21H22N2O6S — CID 71706667

IUPACmethyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)CC(c1cnn(C)c1)c1oc(CSc2cccc(OC)c2)cc(=O)c1O
InChIInChI=1S/C21H22N2O6S/c1-23-11-13(10-22-23)17(9-19(25)28-3)21-20(26)18(24)8-15(29-21)12-30-16-6-4-5-14(7-16)27-2/h4-8,10-11,17,26H,9,12H2,1-3H3
InChIKeyWGSKXUVUYOOOMF-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.07
Rot. Bonds8

About methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 71706667) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID71706667
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namemethyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)CC(c1cnn(C)c1)c1oc(CSc2cccc(OC)c2)cc(=O)c1O
InChIInChI=1S/C21H22N2O6S/c1-23-11-13(10-22-23)17(9-19(25)28-3)21-20(26)18(24)8-15(29-21)12-30-16-6-4-5-14(7-16)27-2/h4-8,10-11,17,26H,9,12H2,1-3H3
InChIKeyWGSKXUVUYOOOMF-UHFFFAOYSA-N
XLogP3.07
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
CID 91973155
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 125428405
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
CID 97266887
methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97263429
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
CID 110204149
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (CID 71706667) is methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate is COC(=O)CC(c1cnn(C)c1)c1oc(CSc2cccc(OC)c2)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is WGSKXUVUYOOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-23-11-13(10-22-23)17(9-19(25)28-3)21-20(26)18(24)8-15(29-21)12-30-16-6-4-5-14(7-16)27-2/h4-8,10-11,17,26H,9,12H2,1-3H3.
What are the key properties of methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 430.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 71706667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).