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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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).