ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate

C17H18ClNO3S — CID 5036937

IUPACethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)Cc1cccs1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO3S/c1-2-22-17(21)11-15(13-7-3-4-8-14(13)18)19-16(20)10-12-6-5-9-23-12/h3-9,15H,2,10-11H2,1H3,(H,19,20)
InChIKeyPKEDVIUFWOAXQI-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.75
Rot. Bonds7

About ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate

ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate (PubChem CID 5036937) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
PubChem CID5036937
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Nameethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)Cc1cccs1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO3S/c1-2-22-17(21)11-15(13-7-3-4-8-14(13)18)19-16(20)10-12-6-5-9-23-12/h3-9,15H,2,10-11H2,1H3,(H,19,20)
InChIKeyPKEDVIUFWOAXQI-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate (CID 5036937) is ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate is CCOC(=O)CC(NC(=O)Cc1cccs1)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The InChIKey is PKEDVIUFWOAXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-2-22-17(21)11-15(13-7-3-4-8-14(13)18)19-16(20)10-12-6-5-9-23-12/h3-9,15H,2,10-11H2,1H3,(H,19,20).
What are the key properties of ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate has a molecular weight of 351.86 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate is sourced from PubChem (CID 5036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).