2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium

C21H24ClN2O3S+ — CID 6989186

IUPAC2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-3-23(4-2)11-12-24-18(14-7-9-15(22)10-8-14)17(20(26)21(24)27)19(25)16-6-5-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3/p+1/t18-/m0/s1
InChIKeyXSIAGSINYIVIFR-SFHVURJKSA-O
MW419.95 g/mol
LogP2.90
Rot. Bonds8

About 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium

2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium (PubChem CID 6989186) has the molecular formula C21H24ClN2O3S+ and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium
PubChem CID6989186
Molecular FormulaC21H24ClN2O3S+
Molecular Weight419.95 g/mol
Exact Mass419.12
IUPAC Name2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-3-23(4-2)11-12-24-18(14-7-9-15(22)10-8-14)17(20(26)21(24)27)19(25)16-6-5-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3/p+1/t18-/m0/s1
InChIKeyXSIAGSINYIVIFR-SFHVURJKSA-O
XLogP2.90
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium
CID 7381807
1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4537613
2-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6988739
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
2-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108694765
1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4568016
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-propyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108637228
2-(4-fluorophenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108643456
2-(4-ethylphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108649900
3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349033
2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium (CID 6989186) is 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium?
The InChIKey is XSIAGSINYIVIFR-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23ClN2O3S/c1-3-23(4-2)11-12-24-18(14-7-9-15(22)10-8-14)17(20(26)21(24)27)19(25)16-6-5-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium?
2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium has a molecular weight of 419.95 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 6989186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).