3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C17H14FNO2S — CID 707502

IUPAC3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H14FNO2S/c18-12-3-5-13(6-4-12)19-14(8-10-17(20)21)7-9-15(19)16-2-1-11-22-16/h1-7,9,11H,8,10H2,(H,20,21)
InChIKeyBKIIYNRNITXFAN-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.36
Rot. Bonds5

About 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 707502) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID707502
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H14FNO2S/c18-12-3-5-13(6-4-12)19-14(8-10-17(20)21)7-9-15(19)16-2-1-11-22-16/h1-7,9,11H,8,10H2,(H,20,21)
InChIKeyBKIIYNRNITXFAN-UHFFFAOYSA-N
XLogP4.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 707502) is 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is BKIIYNRNITXFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c18-12-3-5-13(6-4-12)19-14(8-10-17(20)21)7-9-15(19)16-2-1-11-22-16/h1-7,9,11H,8,10H2,(H,20,21).
What are the key properties of 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).