methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate

C20H17FO5S2 — CID 71706805

IUPACmethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
SMILESCOC(=O)CC(c1ccsc1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C20H17FO5S2/c1-25-18(23)9-14(12-6-7-27-10-12)20-19(24)16(22)8-13(26-20)11-28-17-5-3-2-4-15(17)21/h2-8,10,14,24H,9,11H2,1H3
InChIKeyLPODZPUZQSOAAL-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.53
Rot. Bonds7

About methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate

methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate (PubChem CID 71706805) has the molecular formula C20H17FO5S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
PubChem CID71706805
Molecular FormulaC20H17FO5S2
Molecular Weight420.48 g/mol
Exact Mass420.05
IUPAC Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
SMILESCOC(=O)CC(c1ccsc1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C20H17FO5S2/c1-25-18(23)9-14(12-6-7-27-10-12)20-19(24)16(22)8-13(26-20)11-28-17-5-3-2-4-15(17)21/h2-8,10,14,24H,9,11H2,1H3
InChIKeyLPODZPUZQSOAAL-UHFFFAOYSA-N
XLogP4.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
The IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate (CID 71706805) is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate.
What is the SMILES notation for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
The canonical SMILES for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate is COC(=O)CC(c1ccsc1)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
The InChIKey is LPODZPUZQSOAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5S2/c1-25-18(23)9-14(12-6-7-27-10-12)20-19(24)16(22)8-13(26-20)11-28-17-5-3-2-4-15(17)21/h2-8,10,14,24H,9,11H2,1H3.
What are the key properties of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate has a molecular weight of 420.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 71706805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).