[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C20H21NO4S — CID 2486754

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO4S/c1-13-8-9-16(10-14(13)2)26-12-20(24)25-11-19(23)21-18-7-5-4-6-17(18)15(3)22/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyQTXUNDVZJGVETN-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.78
Rot. Bonds7

About [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 2486754) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID2486754
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO4S/c1-13-8-9-16(10-14(13)2)26-12-20(24)25-11-19(23)21-18-7-5-4-6-17(18)15(3)22/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyQTXUNDVZJGVETN-UHFFFAOYSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642247
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352697
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352689
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
[2-(2-acetylanilino)-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487965
[2-(2-acetylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221760
[2-(2-acetylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794265
[2-(2-acetylanilino)-2-oxoethyl] (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 95633571

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 2486754) is [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is CC(=O)c1ccccc1NC(=O)COC(=O)CSc1ccc(C)c(C)c1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is QTXUNDVZJGVETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-13-8-9-16(10-14(13)2)26-12-20(24)25-11-19(23)21-18-7-5-4-6-17(18)15(3)22/h4-10H,11-12H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 371.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2486754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).