5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C21H19FN3O3S+ — CID 4756780

IUPAC5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc(F)cc2)C1C(=O)c1cccs1
InChIInChI=1S/C21H18FN3O3S/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2/p+1
InChIKeyCFUKRPLKGXPYAX-UHFFFAOYSA-O
MW412.47 g/mol
LogP2.54
Rot. Bonds7

About 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 4756780) has the molecular formula C21H19FN3O3S+ and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID4756780
Molecular FormulaC21H19FN3O3S+
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc(F)cc2)C1C(=O)c1cccs1
InChIInChI=1S/C21H18FN3O3S/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2/p+1
InChIKeyCFUKRPLKGXPYAX-UHFFFAOYSA-O
XLogP2.54
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756811
5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756778
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757075
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754234
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4753077
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756784
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572273
5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756263
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-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756786
5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756623
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4750302

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 4756780) is 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc(F)cc2)C1C(=O)c1cccs1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is CFUKRPLKGXPYAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18FN3O3S/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2/p+1.
What are the key properties of 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 412.47 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4756780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).