[2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C19H21NO3S — CID 2352571

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-8-9-15(2)17(10-14)24-13-19(22)23-12-18(21)20-11-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyUGTHLDCYOIVQAV-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.26
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2352571) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID2352571
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-8-9-15(2)17(10-14)24-13-19(22)23-12-18(21)20-11-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyUGTHLDCYOIVQAV-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2081530
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2339636
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5006677
[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-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24980020
[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

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 2352571) is [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is UGTHLDCYOIVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-8-9-15(2)17(10-14)24-13-19(22)23-12-18(21)20-11-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,20,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 343.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2352571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).