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

C24H30N2O3S — CID 4537613

IUPAC1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cccs2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H30N2O3S/c1-5-25(6-2)13-14-26-21(18-11-9-17(10-12-18)16(3)4)20(23(28)24(26)29)22(27)19-8-7-15-30-19/h7-12,15-16,21,28H,5-6,13-14H2,1-4H3
InChIKeyBRBYUEUVJUBFJY-UHFFFAOYSA-N
MW426.58 g/mol
LogP2.18
Rot. Bonds9

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

1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 4537613) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID4537613
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cccs2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H30N2O3S/c1-5-25(6-2)13-14-26-21(18-11-9-17(10-12-18)16(3)4)20(23(28)24(26)29)22(27)19-8-7-15-30-19/h7-12,15-16,21,28H,5-6,13-14H2,1-4H3
InChIKeyBRBYUEUVJUBFJY-UHFFFAOYSA-N
XLogP2.18
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4568016
1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5005902
2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6989186
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]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3925045
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5027049
4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4751460
1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3583283
2-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6988739
2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3643710
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 4537613) is 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cccs2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is BRBYUEUVJUBFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-5-25(6-2)13-14-26-21(18-11-9-17(10-12-18)16(3)4)20(23(28)24(26)29)22(27)19-8-7-15-30-19/h7-12,15-16,21,28H,5-6,13-14H2,1-4H3.
What are the key properties of 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 426.58 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylazaniumyl)ethyl]-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 4537613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).