1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

C22H24N2O4S — CID 5027049

IUPAC1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESC=CCOc1cccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C22H24N2O4S/c1-4-12-28-16-8-5-7-15(14-16)19-18(20(25)17-9-6-13-29-17)21(26)22(27)24(19)11-10-23(2)3/h4-9,13-14,19,26H,1,10-12H2,2-3H3
InChIKeyHWNBEBPBXBGPFE-UHFFFAOYSA-N
MW412.51 g/mol
LogP0.84
Rot. Bonds9

About 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 5027049) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID5027049
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESC=CCOc1cccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C22H24N2O4S/c1-4-12-28-16-8-5-7-15(14-16)19-18(20(25)17-9-6-13-29-17)21(26)22(27)24(19)11-10-23(2)3/h4-9,13-14,19,26H,1,10-12H2,2-3H3
InChIKeyHWNBEBPBXBGPFE-UHFFFAOYSA-N
XLogP0.84
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3684817
2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 9498379
1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3583283
(2S)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768309
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768305
1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4568016
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799342
1-(furan-2-ylmethyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3257855
(2S)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6995150
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 5027049) is 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is C=CCOc1cccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CC[NH+](C)C)c1.
What is the InChIKey of 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is HWNBEBPBXBGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-12-28-16-8-5-7-15(14-16)19-18(20(25)17-9-6-13-29-17)21(26)22(27)24(19)11-10-23(2)3/h4-9,13-14,19,26H,1,10-12H2,2-3H3.
What are the key properties of 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 412.51 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 5027049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).