3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid

C16H17NO4S — CID 3673913

IUPAC3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyWWLQRKAJQCHHFO-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.09
Rot. Bonds7

About 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid

3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 3673913) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID3673913
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyWWLQRKAJQCHHFO-UHFFFAOYSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid (CID 3673913) is 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid is CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is WWLQRKAJQCHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 3673913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).