1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

C25H27N3O5S — CID 3344357

IUPAC1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCCCOc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)cc1OC
InChIInChI=1S/C25H27N3O5S/c1-3-13-33-18-8-7-17(15-19(18)32-2)22-21(23(29)20-6-4-14-34-20)24(30)25(31)28(22)11-5-10-27-12-9-26-16-27/h4,6-9,12,14-16,22H,3,5,10-11,13H2,1-2H3,(H,29,30)
InChIKeyKRGIPSDCUMSTQN-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.63
Rot. Bonds11

About 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (PubChem CID 3344357) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
PubChem CID3344357
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
SMILESCCCOc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)cc1OC
InChIInChI=1S/C25H27N3O5S/c1-3-13-33-18-8-7-17(15-19(18)32-2)22-21(23(29)20-6-4-14-34-20)24(30)25(31)28(22)11-5-10-27-12-9-26-16-27/h4,6-9,12,14-16,22H,3,5,10-11,13H2,1-2H3,(H,29,30)
InChIKeyKRGIPSDCUMSTQN-UHFFFAOYSA-N
XLogP2.63
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 4654402
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756784
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 44655204
(2S)-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28798218
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 5013494
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3373740
(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768171
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4261438
(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 124605777
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108690089
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44656739

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate (CID 3344357) is 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is CCCOc1ccc(C2C(C(=O)c3cccs3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)cc1OC.
What is the InChIKey of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
The InChIKey is KRGIPSDCUMSTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-3-13-33-18-8-7-17(15-19(18)32-2)22-21(23(29)20-6-4-14-34-20)24(30)25(31)28(22)11-5-10-27-12-9-26-16-27/h4,6-9,12,14-16,22H,3,5,10-11,13H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate?
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate has a molecular weight of 481.57 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3344357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).