1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

C25H28N2O5S — CID 3684817

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-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)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C25H28N2O5S/c1-2-13-32-19-7-3-6-18(17-19)22-21(23(28)20-8-4-16-33-20)24(29)25(30)27(22)10-5-9-26-11-14-31-15-12-26/h2-4,6-8,16-17,22,29H,1,5,9-15H2
InChIKeyCQPZLOSHQMKQBK-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.00
Rot. Bonds10

About 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 3684817) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID3684817
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-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)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C25H28N2O5S/c1-2-13-32-19-7-3-6-18(17-19)22-21(23(28)20-8-4-16-33-20)24(29)25(30)27(22)10-5-9-26-11-14-31-15-12-26/h2-4,6-8,16-17,22,29H,1,5,9-15H2
InChIKeyCQPZLOSHQMKQBK-UHFFFAOYSA-N
XLogP1.00
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4213290
2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3643710
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5027049
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799342
(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
(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6313335
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242
4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4751460
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6180422

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 3684817) is 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-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)N2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is CQPZLOSHQMKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-2-13-32-19-7-3-6-18(17-19)22-21(23(28)20-8-4-16-33-20)24(29)25(30)27(22)10-5-9-26-11-14-31-15-12-26/h2-4,6-8,16-17,22,29H,1,5,9-15H2.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 468.58 g/mol, XLogP of 1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3684817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).