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

C21H23N3O4S — CID 4213290

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESO=C(C1=C([O-])C(=O)N(CCC[NH+]2CCOCC2)C1c1ccncc1)c1cccs1
InChIInChI=1S/C21H23N3O4S/c25-19(16-3-1-14-29-16)17-18(15-4-6-22-7-5-15)24(21(27)20(17)26)9-2-8-23-10-12-28-13-11-23/h1,3-7,14,18,26H,2,8-13H2
InChIKeyMVCAKCNQEPVPTN-UHFFFAOYSA-N
MW413.50 g/mol
LogP-0.17
Rot. Bonds7

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

1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 4213290) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID4213290
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESO=C(C1=C([O-])C(=O)N(CCC[NH+]2CCOCC2)C1c1ccncc1)c1cccs1
InChIInChI=1S/C21H23N3O4S/c25-19(16-3-1-14-29-16)17-18(15-4-6-22-7-5-15)24(21(27)20(17)26)9-2-8-23-10-12-28-13-11-23/h1,3-7,14,18,26H,2,8-13H2
InChIKeyMVCAKCNQEPVPTN-UHFFFAOYSA-N
XLogP-0.17
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3643710
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-(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
4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4751460
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971500
2-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756590
[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 4298328
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
2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 4280576
3-(furan-2-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 5167139

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 4213290) is 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is O=C(C1=C([O-])C(=O)N(CCC[NH+]2CCOCC2)C1c1ccncc1)c1cccs1.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is MVCAKCNQEPVPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-19(16-3-1-14-29-16)17-18(15-4-6-22-7-5-15)24(21(27)20(17)26)9-2-8-23-10-12-28-13-11-23/h1,3-7,14,18,26H,2,8-13H2.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 413.50 g/mol, XLogP of -0.17, 7 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-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 4213290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).