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

C23H28N2O4S — CID 4568016

IUPAC1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCCOc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-24(5-2)13-14-25-20(16-9-11-17(12-10-16)29-6-3)19(22(27)23(25)28)21(26)18-8-7-15-30-18/h7-12,15,20,27H,4-6,13-14H2,1-3H3
InChIKeyAFAQVINQFPVGNX-UHFFFAOYSA-N
MW428.55 g/mol
LogP1.45
Rot. Bonds10

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

1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 4568016) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID4568016
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCCOc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-24(5-2)13-14-25-20(16-9-11-17(12-10-16)29-6-3)19(22(27)23(25)28)21(26)18-8-7-15-30-18/h7-12,15,20,27H,4-6,13-14H2,1-3H3
InChIKeyAFAQVINQFPVGNX-UHFFFAOYSA-N
XLogP1.45
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(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
2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108635790
diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium
CID 7381807
2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 46949380
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5027049
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 102565230
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108689246
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6378155
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1325020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 4568016) is 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is CCOc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CC[NH+](CC)CC)cc1.
What is the InChIKey of 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is AFAQVINQFPVGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-24(5-2)13-14-25-20(16-9-11-17(12-10-16)29-6-3)19(22(27)23(25)28)21(26)18-8-7-15-30-18/h7-12,15,20,27H,4-6,13-14H2,1-3H3.
What are the key properties of 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 428.55 g/mol, XLogP of 1.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 4568016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).