ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

C13H17NO3S — CID 4219982

IUPACethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-3-17-13(16)9-18-8-12(15)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyWFIYLZQMWVDGOD-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.23
Rot. Bonds6

About ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 4219982) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID4219982
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-3-17-13(16)9-18-8-12(15)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyWFIYLZQMWVDGOD-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate 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-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 78760490
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (CID 4219982) is ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WFIYLZQMWVDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-17-13(16)9-18-8-12(15)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 267.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 4219982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).