ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate

C18H18FNO3S — CID 3505368

IUPACethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
SMILESCCOC(=O)CSC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-2-23-16(21)12-24-17(13-6-4-3-5-7-13)18(22)20-15-10-8-14(19)9-11-15/h3-11,17H,2,12H2,1H3,(H,20,22)
InChIKeyOSIQIIQDUQQADZ-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate

ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate (PubChem CID 3505368) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
PubChem CID3505368
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Nameethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
SMILESCCOC(=O)CSC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-2-23-16(21)12-24-17(13-6-4-3-5-7-13)18(22)20-15-10-8-14(19)9-11-15/h3-11,17H,2,12H2,1H3,(H,20,22)
InChIKeyOSIQIIQDUQQADZ-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
methyl 2-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 18078996
2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 1486424
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
CID 6987287
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 3674520
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate (CID 3505368) is ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate is CCOC(=O)CSC(C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate?
The InChIKey is OSIQIIQDUQQADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-2-23-16(21)12-24-17(13-6-4-3-5-7-13)18(22)20-15-10-8-14(19)9-11-15/h3-11,17H,2,12H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate?
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate has a molecular weight of 347.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate is sourced from PubChem (CID 3505368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).