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

C22H19N2O4S+ — CID 4753038

IUPAC4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccc[nH+]c3)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/p+1
InChIKeyGNBQUTSSBHEJAD-UHFFFAOYSA-O
MW407.47 g/mol
LogP2.72
Rot. Bonds6

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

4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 4753038) has the molecular formula C22H19N2O4S+ and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID4753038
Molecular FormulaC22H19N2O4S+
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccc[nH+]c3)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/p+1
InChIKeyGNBQUTSSBHEJAD-UHFFFAOYSA-O
XLogP2.72
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.72
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

4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753039
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574
4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4757727
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3539723
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
3-methoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4196663
4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588454
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4750302
5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 91897538
(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one
CID 52909211
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4753077

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 4753038) is 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccs2)c1.
What is the InChIKey of 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is GNBQUTSSBHEJAD-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 407.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4753038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).