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

C23H26N2O5S — CID 4238254

IUPAC2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCOc1cccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C23H26N2O5S/c1-29-17-6-2-5-16(15-17)20-19(21(26)18-7-3-14-31-18)22(27)23(28)25(20)9-4-8-24-10-12-30-13-11-24/h2-3,5-7,14-15,20,27H,4,8-13H2,1H3
InChIKeyUUFHKFRYLVNXBJ-UHFFFAOYSA-N
MW442.54 g/mol
LogP0.44
Rot. Bonds8

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

2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 4238254) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID4238254
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCOc1cccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C23H26N2O5S/c1-29-17-6-2-5-16(15-17)20-19(21(26)18-7-3-14-31-18)22(27)23(28)25(20)9-4-8-24-10-12-30-13-11-24/h2-3,5-7,14-15,20,27H,4,8-13H2,1H3
InChIKeyUUFHKFRYLVNXBJ-UHFFFAOYSA-N
XLogP0.44
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 4567686
4-hydroxy-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919233
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-butyl-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857938
2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242
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
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4752973
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-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 4238254) is 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is COc1cccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is UUFHKFRYLVNXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-29-17-6-2-5-16(15-17)20-19(21(26)18-7-3-14-31-18)22(27)23(28)25(20)9-4-8-24-10-12-30-13-11-24/h2-3,5-7,14-15,20,27H,4,8-13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 442.54 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 4238254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).