ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate

C13H15NO4S — CID 144563894

IUPACethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H15NO4S/c1-3-18-13(17)12(16)14-8-11(15)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyGCXLQDXGLQKGTG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.27
Rot. Bonds5

About ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate

ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate (PubChem CID 144563894) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate
PubChem CID144563894
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H15NO4S/c1-3-18-13(17)12(16)14-8-11(15)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyGCXLQDXGLQKGTG-UHFFFAOYSA-N
XLogP1.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734
ethyl 2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoacetate
CID 60894132
ethyl 2-oxo-2-(2-oxopropylamino)acetate
CID 57348900
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
ethyl (E)-3-cyclohexyl-2-(4-methylsulfanylphenyl)prop-2-enoate
CID 67084522
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 31666708
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 116915756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate (CID 144563894) is ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate?
The InChIKey is GCXLQDXGLQKGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-18-13(17)12(16)14-8-11(15)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate?
ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate has a molecular weight of 281.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate is sourced from PubChem (CID 144563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).