ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate

C13H17NO3S — CID 9179743

IUPACethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C13H17NO3S/c1-3-17-13(16)9-8-12(15)14-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyLPIALOZOSFTDGO-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate

ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate (PubChem CID 9179743) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
PubChem CID9179743
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C13H17NO3S/c1-3-17-13(16)9-8-12(15)14-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyLPIALOZOSFTDGO-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829152
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
CID 9088231
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate (CID 9179743) is ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(SC)cc1.
What is the InChIKey of ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate?
The InChIKey is LPIALOZOSFTDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-17-13(16)9-8-12(15)14-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate?
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate has a molecular weight of 267.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate is sourced from PubChem (CID 9179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).