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

C21H19FNO5S- — CID 7289909

IUPAC6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F
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)/p-1/t18-/m1/s1
InChIKeyVFKAPXIWWUWBPC-GOSISDBHSA-M
MW416.45 g/mol
LogP2.78
Rot. Bonds9

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

6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate (PubChem CID 7289909) has the molecular formula C21H19FNO5S- and a molecular weight of 416.45 g/mol. Its IUPAC name is 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate.

Molecular Properties

Compound Name6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate
PubChem CID7289909
Molecular FormulaC21H19FNO5S-
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F
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)/p-1/t18-/m1/s1
InChIKeyVFKAPXIWWUWBPC-GOSISDBHSA-M
XLogP2.78
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3147627
4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430652
1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5005902
2-(4-fluorophenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108643456
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1256873
2-[4-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 45438805
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349033
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28630565
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108604510
2-[(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 6943623
4-hydroxy-2-(4-hydroxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3400190

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate?
The IUPAC name of 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate (CID 7289909) is 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate.
What is the SMILES notation for 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate?
The canonical SMILES for 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate is O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F.
What is the InChIKey of 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate?
The InChIKey is VFKAPXIWWUWBPC-GOSISDBHSA-M. 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)/p-1/t18-/m1/s1.
What are the key properties of 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate?
6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate has a molecular weight of 416.45 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate is sourced from PubChem (CID 7289909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).