ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate

C14H19NO3S — CID 78760490

IUPACethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-3-18-14(17)10-19-9-13(16)15-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyOGZOGJOUTQEOLI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.91
Rot. Bonds7

About ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 78760490) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate
PubChem CID78760490
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-3-18-14(17)10-19-9-13(16)15-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyOGZOGJOUTQEOLI-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
CID 9286947
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
N-[(4-methylphenyl)methyl]butanamide
CID 835678
ethyl 2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl]sulfanylacetate
CID 43025865
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
N-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 110902360
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773238
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate (CID 78760490) is ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NCc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is OGZOGJOUTQEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-18-14(17)10-19-9-13(16)15-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 281.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 78760490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).