[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate

C20H23NO4S — CID 8548488

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H23NO4S/c1-13-9-14(2)20(15(3)10-13)21-18(22)11-25-19(23)12-26-17-7-5-16(24-4)6-8-17/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyOXVJIFWRARZNPW-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.89
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8548488) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8548488
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H23NO4S/c1-13-9-14(2)20(15(3)10-13)21-18(22)11-25-19(23)12-26-17-7-5-16(24-4)6-8-17/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyOXVJIFWRARZNPW-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548310
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548137
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548083
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2497046
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 7995999
2-(4-methoxyphenyl)sulfanyl-N-[(2,4,6-trimethylphenyl)methyl]acetamide
CID 78851945
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8548488) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is OXVJIFWRARZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-9-14(2)20(15(3)10-13)21-18(22)11-25-19(23)12-26-17-7-5-16(24-4)6-8-17/h5-10H,11-12H2,1-4H3,(H,21,22).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 373.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8548488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).