2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium

C20H22FN2O3S+ — CID 6964561

IUPAC2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1F
InChIInChI=1S/C20H21FN2O3S/c1-12-6-7-13(11-14(12)21)18(24)16-17(15-5-4-10-27-15)23(9-8-22(2)3)20(26)19(16)25/h4-7,10-11,17,24H,8-9H2,1-3H3/p+1/t17-/m1/s1
InChIKeyDWRMRGVTNXQGCZ-QGZVFWFLSA-O
MW389.47 g/mol
LogP1.76
Rot. Bonds5

About 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium

2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6964561) has the molecular formula C20H22FN2O3S+ and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID6964561
Molecular FormulaC20H22FN2O3S+
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1F
InChIInChI=1S/C20H21FN2O3S/c1-12-6-7-13(11-14(12)21)18(24)16-17(15-5-4-10-27-15)23(9-8-22(2)3)20(26)19(16)25/h4-7,10-11,17,24H,8-9H2,1-3H3/p+1/t17-/m1/s1
InChIKeyDWRMRGVTNXQGCZ-QGZVFWFLSA-O
XLogP1.76
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.76
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

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 7016936
(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624218
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6988798
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624469
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
3-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4752914
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6995314
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1236803
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621929
2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4056652
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624148
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3152740

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium (CID 6964561) is 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium is Cc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1F.
What is the InChIKey of 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is DWRMRGVTNXQGCZ-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H21FN2O3S/c1-12-6-7-13(11-14(12)21)18(24)16-17(15-5-4-10-27-15)23(9-8-22(2)3)20(26)19(16)25/h4-7,10-11,17,24H,8-9H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 389.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6964561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).