[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate

C16H17NO3S2 — CID 24980020

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H17NO3S2/c1-12-4-6-13(7-5-12)22-11-16(19)20-10-15(18)17-9-14-3-2-8-21-14/h2-8H,9-11H2,1H3,(H,17,18)
InChIKeyZIEHSYKNJUWSJO-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.01
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24980020) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24980020
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H17NO3S2/c1-12-4-6-13(7-5-12)22-11-16(19)20-10-15(18)17-9-14-3-2-8-21-14/h2-8H,9-11H2,1H3,(H,17,18)
InChIKeyZIEHSYKNJUWSJO-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552529
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2348205
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24978779
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24980020) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is ZIEHSYKNJUWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-12-4-6-13(7-5-12)22-11-16(19)20-10-15(18)17-9-14-3-2-8-21-14/h2-8H,9-11H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 335.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24980020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).