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

C20H22FN2O3S+ — CID 7349033

IUPAC3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-22(2)10-4-11-23-17(13-6-8-14(21)9-7-13)16(19(25)20(23)26)18(24)15-5-3-12-27-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyBSUJDTISSWRXHX-KRWDZBQOSA-O
MW389.47 g/mol
LogP2.00
Rot. Bonds7

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

3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 7349033) has the molecular formula C20H22FN2O3S+ and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID7349033
Molecular FormulaC20H22FN2O3S+
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-22(2)10-4-11-23-17(13-6-8-14(21)9-7-13)16(19(25)20(23)26)18(24)15-5-3-12-27-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyBSUJDTISSWRXHX-KRWDZBQOSA-O
XLogP2.00
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium with MolForge

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Related Compounds

2-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6988739
2-(4-fluorophenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108643456
2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919070
2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6979404
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1256873
3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6980672
2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908691
2-(4-ethylphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108649900
2-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756590
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1496444

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 7349033) is 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is BSUJDTISSWRXHX-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H21FN2O3S/c1-22(2)10-4-11-23-17(13-6-8-14(21)9-7-13)16(19(25)20(23)26)18(24)15-5-3-12-27-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 389.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7349033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).