[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate

C18H18FNO4S — CID 9063293

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCSc2ccccc2)c(F)c1
InChIInChI=1S/C18H18FNO4S/c1-23-13-7-8-15(16(19)11-13)18(22)24-12-17(21)20-9-10-25-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyBMWOMLRLODTOIH-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.90
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 9063293) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
PubChem CID9063293
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCSc2ccccc2)c(F)c1
InChIInChI=1S/C18H18FNO4S/c1-23-13-7-8-15(16(19)11-13)18(22)24-12-17(21)20-9-10-25-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyBMWOMLRLODTOIH-UHFFFAOYSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 9063268
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 40666503
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
2-(2-formyl-4-methoxyphenoxy)-N-(2-phenylsulfanylethyl)acetamide
CID 8869062
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667587
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate (CID 9063293) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NCCSc2ccccc2)c(F)c1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is BMWOMLRLODTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-23-13-7-8-15(16(19)11-13)18(22)24-12-17(21)20-9-10-25-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 9063293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).