ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate

C13H15Cl2NO3S — CID 2443704

IUPACethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-2-19-13(18)8-20-7-12(17)16-6-9-3-4-10(14)5-11(9)15/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyUEPUAHGHLMQWAF-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.91
Rot. Bonds7

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

ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 2443704) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate
PubChem CID2443704
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Nameethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-2-19-13(18)8-20-7-12(17)16-6-9-3-4-10(14)5-11(9)15/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyUEPUAHGHLMQWAF-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate (CID 2443704) is ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is UEPUAHGHLMQWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-2-19-13(18)8-20-7-12(17)16-6-9-3-4-10(14)5-11(9)15/h3-5H,2,6-8H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 336.24 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 2443704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).