methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate

C18H18FNO6S — CID 42982344

IUPACmethyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)o1
InChIInChI=1S/C18H18FNO6S/c1-11(27-10-16(21)20-13-5-3-12(19)4-6-13)17(22)25-9-14-7-8-15(26-14)18(23)24-2/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyWHTHPZRXBMHOCC-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.01
Rot. Bonds8

About methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate

methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate (PubChem CID 42982344) has the molecular formula C18H18FNO6S and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate
PubChem CID42982344
Molecular FormulaC18H18FNO6S
Molecular Weight395.41 g/mol
Exact Mass395.08
IUPAC Namemethyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)o1
InChIInChI=1S/C18H18FNO6S/c1-11(27-10-16(21)20-13-5-3-12(19)4-6-13)17(22)25-9-14-7-8-15(26-14)18(23)24-2/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyWHTHPZRXBMHOCC-UHFFFAOYSA-N
XLogP3.01
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate (CID 42982344) is methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)o1.
What is the InChIKey of methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate?
The InChIKey is WHTHPZRXBMHOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6S/c1-11(27-10-16(21)20-13-5-3-12(19)4-6-13)17(22)25-9-14-7-8-15(26-14)18(23)24-2/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate?
methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]furan-2-carboxylate is sourced from PubChem (CID 42982344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).