5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C21H15BrN2O3S — CID 44510049

IUPAC5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)C1C(=O)c1cccs1
InChIInChI=1S/C21H15BrN2O3S/c22-15-7-5-14(6-8-15)18-17(19(25)16-4-2-10-28-16)20(26)21(27)24(18)12-13-3-1-9-23-11-13/h1-11,17-18H,12H2
InChIKeyUXYXDLIROGTOLG-UHFFFAOYSA-N
MW455.33 g/mol
LogP4.06
Rot. Bonds5

About 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 44510049) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID44510049
Molecular FormulaC21H15BrN2O3S
Molecular Weight455.33 g/mol
Exact Mass454.00
IUPAC Name5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)C1C(=O)c1cccs1
InChIInChI=1S/C21H15BrN2O3S/c22-15-7-5-14(6-8-15)18-17(19(25)16-4-2-10-28-16)20(26)21(27)24(18)12-13-3-1-9-23-11-13/h1-11,17-18H,12H2
InChIKeyUXYXDLIROGTOLG-UHFFFAOYSA-N
XLogP4.06
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4754908
5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 91897538
5-(4-fluorophenyl)-4-(furan-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4747622
4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753039
2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908271
5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756778
4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2909843
2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2917799
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
(2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304806
5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756263

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 44510049) is 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)C1C(=O)c1cccs1.
What is the InChIKey of 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is UXYXDLIROGTOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c22-15-7-5-14(6-8-15)18-17(19(25)16-4-2-10-28-16)20(26)21(27)24(18)12-13-3-1-9-23-11-13/h1-11,17-18H,12H2.
What are the key properties of 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 455.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44510049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).