[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate

C20H23NO3S — CID 8902785

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)CSCc1ccccc1
InChIInChI=1S/C20H23NO3S/c1-3-17-11-7-8-15(2)20(17)21-18(22)12-24-19(23)14-25-13-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyOROAQXKBWWOEPG-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.97
Rot. Bonds8

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate (PubChem CID 8902785) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate
PubChem CID8902785
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)CSCc1ccccc1
InChIInChI=1S/C20H23NO3S/c1-3-17-11-7-8-15(2)20(17)21-18(22)12-24-19(23)14-25-13-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyOROAQXKBWWOEPG-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[N-(2,6-dimethylphenyl)carbamoyl]methyl acetate
CID 716418
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
Ethyl ((2,6-dimethylphenyl)carbamoyl)formate
CID 366750
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 25163598
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616578
[1-(2-Methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 25162012
[(2-Ethyl-6-methylphenyl)carbamoyl]methyl 2-(2-phenylethenesulfonamido)acetate
CID 2412556
2-[(2-Ethyl-6-methylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2465015

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate (CID 8902785) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate is CCc1cccc(C)c1NC(=O)COC(=O)CSCc1ccccc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate?
The InChIKey is OROAQXKBWWOEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-17-11-7-8-15(2)20(17)21-18(22)12-24-19(23)14-25-13-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate has a molecular weight of 357.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate is sourced from PubChem (CID 8902785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).