2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H16FNO3S — CID 43240836

IUPAC2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-3-15(11-6-4-10(14)5-7-11)12(16)8-19-9(2)13(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyYXQFUFLXTGZQRS-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43240836) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43240836
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-3-15(11-6-4-10(14)5-7-11)12(16)8-19-9(2)13(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyYXQFUFLXTGZQRS-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43240836) is 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSC(C)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is YXQFUFLXTGZQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-3-15(11-6-4-10(14)5-7-11)12(16)8-19-9(2)13(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43240836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).