3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C19H17NO3S — CID 894054

IUPAC3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C19H17NO3S/c1-13(21)14-4-2-5-16(12-14)20-15(8-10-19(22)23)7-9-17(20)18-6-3-11-24-18/h2-7,9,11-12H,8,10H2,1H3,(H,22,23)
InChIKeyVTVDMGLTCQIOLF-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.43
Rot. Bonds6

About 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 894054) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID894054
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C19H17NO3S/c1-13(21)14-4-2-5-16(12-14)20-15(8-10-19(22)23)7-9-17(20)18-6-3-11-24-18/h2-7,9,11-12H,8,10H2,1H3,(H,22,23)
InChIKeyVTVDMGLTCQIOLF-UHFFFAOYSA-N
XLogP4.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 894054) is 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1.
What is the InChIKey of 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is VTVDMGLTCQIOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13(21)14-4-2-5-16(12-14)20-15(8-10-19(22)23)7-9-17(20)18-6-3-11-24-18/h2-7,9,11-12H,8,10H2,1H3,(H,22,23).
What are the key properties of 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-acetylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 894054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).