4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H18N2O4S — CID 4753039

IUPAC4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)c1
InChIInChI=1S/C22H18N2O4S/c1-28-16-7-2-6-15(11-16)20(25)18-19(17-8-4-10-29-17)24(22(27)21(18)26)13-14-5-3-9-23-12-14/h2-12,18-19H,13H2,1H3
InChIKeyGNBQUTSSBHEJAD-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.30
Rot. Bonds6

About 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 4753039) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID4753039
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)c1
InChIInChI=1S/C22H18N2O4S/c1-28-16-7-2-6-15(11-16)20(25)18-19(17-8-4-10-29-17)24(22(27)21(18)26)13-14-5-3-9-23-12-14/h2-12,18-19H,13H2,1H3
InChIKeyGNBQUTSSBHEJAD-UHFFFAOYSA-N
XLogP3.30
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753038
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 91897538
5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 44510049
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1082470
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4757900
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623751
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6086845
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6203086

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 4753039) is 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)c1.
What is the InChIKey of 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is GNBQUTSSBHEJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-28-16-7-2-6-15(11-16)20(25)18-19(17-8-4-10-29-17)24(22(27)21(18)26)13-14-5-3-9-23-12-14/h2-12,18-19H,13H2,1H3.
What are the key properties of 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 406.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4753039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).