ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate

C14H19NO3S — CID 61061323

IUPACethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccccc1SCC
InChIInChI=1S/C14H19NO3S/c1-3-18-14(17)10-9-13(16)15-11-7-5-6-8-12(11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyMFYKNXLWXFZIQV-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate

ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate (PubChem CID 61061323) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
PubChem CID61061323
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccccc1SCC
InChIInChI=1S/C14H19NO3S/c1-3-18-14(17)10-9-13(16)15-11-7-5-6-8-12(11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyMFYKNXLWXFZIQV-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
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ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
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ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
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3-(3,4-dimethoxyphenyl)-N-(2-ethylsulfanylphenyl)propanamide
CID 92677216
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
CID 60636239
2-amino-N-(2-ethylsulfanylphenyl)-3-methylbutanamide
CID 54862879
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
CID 60933601
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate (CID 61061323) is ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccccc1SCC.
What is the InChIKey of ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate?
The InChIKey is MFYKNXLWXFZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-18-14(17)10-9-13(16)15-11-7-5-6-8-12(11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate?
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate has a molecular weight of 281.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate is sourced from PubChem (CID 61061323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).