1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

C21H23FN2O3S — CID 5005902

IUPAC1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C21H23FN2O3S/c1-3-23(4-2)11-12-24-18(14-8-5-6-9-15(14)22)17(20(26)21(24)27)19(25)16-10-7-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3
InChIKeyUANQZRPTUDPMQV-UHFFFAOYSA-N
MW402.49 g/mol
LogP1.19
Rot. Bonds8

About 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 5005902) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID5005902
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C21H23FN2O3S/c1-3-23(4-2)11-12-24-18(14-8-5-6-9-15(14)22)17(20(26)21(24)27)19(25)16-10-7-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3
InChIKeyUANQZRPTUDPMQV-UHFFFAOYSA-N
XLogP1.19
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4537613
1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4568016
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3393318
1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 3941337
2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6989186
2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3147627
6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate
CID 7289909
diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium
CID 7381807
diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7385651
(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6175621
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5027049
1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3583283

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 5005902) is 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cccs2)C1c1ccccc1F.
What is the InChIKey of 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is UANQZRPTUDPMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-3-23(4-2)11-12-24-18(14-8-5-6-9-15(14)22)17(20(26)21(24)27)19(25)16-10-7-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 402.49 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 5005902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).