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

C17H19NO4S — CID 3484779

IUPAC3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-9-22-13-7-5-12(6-8-13)14(11-16(19)20)18-17(21)15-4-3-10-23-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyZFAQWHOUXQXPII-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.48
Rot. Bonds8

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

3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 3484779) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID3484779
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-9-22-13-7-5-12(6-8-13)14(11-16(19)20)18-17(21)15-4-3-10-23-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyZFAQWHOUXQXPII-UHFFFAOYSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid (CID 3484779) is 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is ZFAQWHOUXQXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-9-22-13-7-5-12(6-8-13)14(11-16(19)20)18-17(21)15-4-3-10-23-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 3484779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).