[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

C19H20FNO4S — CID 8667587

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NCCSc2ccccc2)cc1F
InChIInChI=1S/C19H20FNO4S/c1-24-17-8-7-14(11-16(17)20)12-19(23)25-13-18(22)21-9-10-26-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyCNVZPXLAWMDFDF-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.83
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667587) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667587
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NCCSc2ccccc2)cc1F
InChIInChI=1S/C19H20FNO4S/c1-24-17-8-7-14(11-16(17)20)12-19(23)25-13-18(22)21-9-10-26-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyCNVZPXLAWMDFDF-UHFFFAOYSA-N
XLogP2.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.83
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

3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667128
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667611
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667626
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
3-fluoro-4-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 9483134
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-oxo-2-(2-phenylanilino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667150
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242624
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 9063293
[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667587) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)NCCSc2ccccc2)cc1F.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is CNVZPXLAWMDFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-24-17-8-7-14(11-16(17)20)12-19(23)25-13-18(22)21-9-10-26-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 377.44 g/mol, XLogP of 2.83, 9 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-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).