3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium

C20H23N2O3S+ — CID 6988798

IUPAC3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C20H22N2O3S/c1-21(2)11-7-12-22-17(15-10-6-13-26-15)16(19(24)20(22)25)18(23)14-8-4-3-5-9-14/h3-6,8-10,13,17,23H,7,11-12H2,1-2H3/p+1/t17-/m1/s1
InChIKeyLBCSFZRBWBXZHZ-QGZVFWFLSA-O
MW371.48 g/mol
LogP1.70
Rot. Bonds6

About 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium

3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 6988798) has the molecular formula C20H23N2O3S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID6988798
Molecular FormulaC20H23N2O3S+
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C20H22N2O3S/c1-21(2)11-7-12-22-17(15-10-6-13-26-15)16(19(24)20(22)25)18(23)14-8-4-3-5-9-14/h3-6,8-10,13,17,23H,7,11-12H2,1-2H3/p+1/t17-/m1/s1
InChIKeyLBCSFZRBWBXZHZ-QGZVFWFLSA-O
XLogP1.70
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4752914
1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3732372
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6964561
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44656452
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232
3-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4751463
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624538
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3152740
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624382
(4Z)-1-butyl-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624226
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6238197

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium (CID 6988798) is 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccs1.
What is the InChIKey of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is LBCSFZRBWBXZHZ-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H22N2O3S/c1-21(2)11-7-12-22-17(15-10-6-13-26-15)16(19(24)20(22)25)18(23)14-8-4-3-5-9-14/h3-6,8-10,13,17,23H,7,11-12H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 371.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6988798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).