ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C14H19NO3S — CID 3708350

IUPACethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-6-5-10(2)7-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyINCMDHXBPWQFQH-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 3708350) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID3708350
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-6-5-10(2)7-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyINCMDHXBPWQFQH-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465508
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430081
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465496
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
N-(4-bromophenyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 7964866
[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 3708350) is ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is INCMDHXBPWQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-6-5-10(2)7-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 281.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 3708350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).