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

C23H26N2O4S — CID 3643710

IUPAC2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-16-5-7-17(8-6-16)20-19(21(26)18-4-2-15-30-18)22(27)23(28)25(20)10-3-9-24-11-13-29-14-12-24/h2,4-8,15,20,27H,3,9-14H2,1H3
InChIKeyNBHOYWCFFLGPCO-UHFFFAOYSA-N
MW426.54 g/mol
LogP0.74
Rot. Bonds7

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

2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 3643710) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID3643710
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-16-5-7-17(8-6-16)20-19(21(26)18-4-2-15-30-18)22(27)23(28)25(20)10-3-9-24-11-13-29-14-12-24/h2,4-8,15,20,27H,3,9-14H2,1H3
InChIKeyNBHOYWCFFLGPCO-UHFFFAOYSA-N
XLogP0.74
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4213290
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
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-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3684817
2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242
(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-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756590
(2S)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155611
3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
CID 5169268
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971500
3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4224782

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 3643710) is 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is Cc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is NBHOYWCFFLGPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16-5-7-17(8-6-16)20-19(21(26)18-4-2-15-30-18)22(27)23(28)25(20)10-3-9-24-11-13-29-14-12-24/h2,4-8,15,20,27H,3,9-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 426.54 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3643710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).