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

C20H17FO5S2 — CID 97265745

IUPACmethyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
SMILESCOC(=O)C[C@H](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/t14-/m1/s1
InChIKeyLPODZPUZQSOAAL-CQSZACIVSA-N
MW420.48 g/mol
LogP4.53
Rot. Bonds7

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

methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate (PubChem CID 97265745) has the molecular formula C20H17FO5S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
PubChem CID97265745
Molecular FormulaC20H17FO5S2
Molecular Weight420.48 g/mol
Exact Mass420.05
IUPAC Namemethyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
SMILESCOC(=O)C[C@H](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/t14-/m1/s1
InChIKeyLPODZPUZQSOAAL-CQSZACIVSA-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

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

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Related Compounds

methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-(thiophen-2-yl)propanoate
CID 71704820
methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(3,4,5-trifluorophenyl)propanoate
CID 71703487
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-5-methylhexanoate
CID 71704691
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(thiophen-3-yl)propanoate
CID 71706805
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-4-methylpentanoate
CID 71707379
methyl 3-(6-{[(2,4-difluorophenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)-4-methylpentanoate
CID 71707679
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71708283
methyl 3-(4-fluorophenyl)-3-(3-hydroxy-4-oxo-6-((phenylthio)methyl)-4H-pyran-2-yl)propanoate
CID 71709115
methyl 3-(4-fluorophenyl)-3-(6-{[(4-fluorophenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)propanoate
CID 91973146
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
CID 97264471
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
CID 97264472
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
CID 97264994

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
The IUPAC name of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate (CID 97265745) is methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate.
What is the SMILES notation for methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
The canonical SMILES for methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate is COC(=O)C[C@H](c1ccsc1)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
The InChIKey is LPODZPUZQSOAAL-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate?
methyl (3R)-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 (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 97265745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).