ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

C18H21NO4S — CID 5111967

IUPACethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1
InChIInChI=1S/C18H21NO4S/c1-3-22-14-9-7-13(8-10-14)15(12-17(20)23-4-2)19-18(21)16-6-5-11-24-16/h5-11,15H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyIEBXKEDGWITIEM-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.57
Rot. Bonds8

About ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 5111967) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
PubChem CID5111967
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1
InChIInChI=1S/C18H21NO4S/c1-3-22-14-9-7-13(8-10-14)15(12-17(20)23-4-2)19-18(21)16-6-5-11-24-16/h5-11,15H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyIEBXKEDGWITIEM-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (CID 5111967) is ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is IEBXKEDGWITIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-22-14-9-7-13(8-10-14)15(12-17(20)23-4-2)19-18(21)16-6-5-11-24-16/h5-11,15H,3-4,12H2,1-2H3,(H,19,21).
What are the key properties of ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 347.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 5111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).