ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate

C16H23NO4S — CID 91740541

IUPACethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccccc1C(SC)C(=O)OCC
InChIInChI=1S/C16H23NO4S/c1-5-20-15(18)11(3)17-13-10-8-7-9-12(13)14(22-4)16(19)21-6-2/h7-11,14,17H,5-6H2,1-4H3
InChIKeyLPUOCLNMVHYEIV-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.02
Rot. Bonds8

About ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate

ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate (PubChem CID 91740541) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate
PubChem CID91740541
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccccc1C(SC)C(=O)OCC
InChIInChI=1S/C16H23NO4S/c1-5-20-15(18)11(3)17-13-10-8-7-9-12(13)14(22-4)16(19)21-6-2/h7-11,14,17H,5-6H2,1-4H3
InChIKeyLPUOCLNMVHYEIV-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-(2-aminoacetyl)oxypropanoate;(2S)-2-(2-propan-2-ylanilino)propanoic acid
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CID 61499213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate (CID 91740541) is ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate is CCOC(=O)C(C)Nc1ccccc1C(SC)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate?
The InChIKey is LPUOCLNMVHYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-5-20-15(18)11(3)17-13-10-8-7-9-12(13)14(22-4)16(19)21-6-2/h7-11,14,17H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate?
ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate has a molecular weight of 325.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate is sourced from PubChem (CID 91740541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).