6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid

C21H20FNO5S — CID 4303595

IUPAC6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,18,27H,1-2,5,10-11H2,(H,24,25)
InChIKeyVFKAPXIWWUWBPC-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.11
Rot. Bonds9

About 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid

6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid (PubChem CID 4303595) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid
PubChem CID4303595
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,18,27H,1-2,5,10-11H2,(H,24,25)
InChIKeyVFKAPXIWWUWBPC-UHFFFAOYSA-N
XLogP4.11
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-5-phenyl-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-one
CID 647511
3-hydroxy-1-(2-morpholinoethyl)-5-phenyl-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2909953
5-(4-Fluoro-phenyl)-3-hydroxy-1-(2-morpholin-4-yl-ethyl)-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-one
CID 2910300
5-(2-Fluorophenyl)-3-hydroxy-1-(2-(4-morpholinyl)ethyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2908455
4-Acetyl-1-benzyl-3-hydroxy-5-thiophen-2-yl-1,5-dihydro-pyrrol-2-one
CID 646382
3-Hydroxy-1-(2-methoxyethyl)-5-phenyl-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
CID 3147557
(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid
CID 70694569
(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid
CID 70696615
5-(2-fluorophenyl)-3-hydroxy-1-(3-morpholinopropyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2909795
Cambridge id 6641206
CID 2907786
5-(4-fluorophenyl)-3-hydroxy-1-(3-morpholinopropyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2908691
1-(2-(dimethylamino)ethyl)-5-(2-fluorophenyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2910181

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid (CID 4303595) is 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F.
What is the InChIKey of 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid?
The InChIKey is VFKAPXIWWUWBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,18,27H,1-2,5,10-11H2,(H,24,25).
What are the key properties of 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid?
6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 4303595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).