ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate

C12H14ClNO3S — CID 2824794

IUPACethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-2-17-12(16)7-14-11(15)8-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyRANMQWPCFUUJLM-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.11
Rot. Bonds6

About ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate (PubChem CID 2824794) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate
PubChem CID2824794
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-2-17-12(16)7-14-11(15)8-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyRANMQWPCFUUJLM-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate (CID 2824794) is ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate?
The InChIKey is RANMQWPCFUUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-17-12(16)7-14-11(15)8-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetate has a molecular weight of 287.77 g/mol, XLogP of 2.11, 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-chlorophenyl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 2824794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).