ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate

C19H21NO4S — CID 9371413

IUPACethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(=O)NCCSc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-2-23-19(22)16-10-6-7-11-17(16)24-14-18(21)20-12-13-25-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,20,21)
InChIKeyCHTITUXFHTXNDP-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.15
Rot. Bonds9

About ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate

ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate (PubChem CID 9371413) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate
PubChem CID9371413
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(=O)NCCSc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-2-23-19(22)16-10-6-7-11-17(16)24-14-18(21)20-12-13-25-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,20,21)
InChIKeyCHTITUXFHTXNDP-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.15
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-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzamide
CID 8529413
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
2-(2-bromophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8957063
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
2-(2-tert-butylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9173698
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197497
ethyl 2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]benzoate
CID 7694825
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
2-(2-carbamothioylphenoxy)-N-(2-ethoxyethyl)acetamide
CID 43591453
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate?
The IUPAC name of ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate (CID 9371413) is ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate?
The canonical SMILES for ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate is CCOC(=O)c1ccccc1OCC(=O)NCCSc1ccccc1.
What is the InChIKey of ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate?
The InChIKey is CHTITUXFHTXNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-2-23-19(22)16-10-6-7-11-17(16)24-14-18(21)20-12-13-25-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate?
ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate has a molecular weight of 359.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate is sourced from PubChem (CID 9371413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).