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

C17H19NO3S — CID 4989028

IUPACethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccs1)c1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-3-21-16(19)11-14(13-8-6-12(2)7-9-13)18-17(20)15-5-4-10-22-15/h4-10,14H,3,11H2,1-2H3,(H,18,20)
InChIKeyTYLKCXZDAMOQIR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.48
Rot. Bonds6

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

ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 4989028) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate
PubChem CID4989028
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccs1)c1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-3-21-16(19)11-14(13-8-6-12(2)7-9-13)18-17(20)15-5-4-10-22-15/h4-10,14H,3,11H2,1-2H3,(H,18,20)
InChIKeyTYLKCXZDAMOQIR-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023
4-[(3R)-3-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}butyl]benzamide
CID 23647084
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
(R)-3-(4-(4''-acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)-3-phenylpropanoic acid
CID 11213937
N-[1-(4-ethylphenyl)ethyl]thiophene-2-carboxamide
CID 3504524
(2S)-3-phenyl-2-[(thiophen-2-yl)formamido]propanoic acid
CID 1536646
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
N-(3-ethoxypropyl)-2-(4-methylphenyl)-2-[(thiophen-2-ylacetyl)amino]acetamide
CID 4029195
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 4283704
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
4-tert-butyl-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 5154807

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate (CID 4989028) is ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate is CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is TYLKCXZDAMOQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-21-16(19)11-14(13-8-6-12(2)7-9-13)18-17(20)15-5-4-10-22-15/h4-10,14H,3,11H2,1-2H3,(H,18,20).
What are the key properties of ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate?
ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 317.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 4989028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).