1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C22H21N3O4S — CID 4756786

IUPAC1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-29-16-7-5-15(6-8-16)19-18(20(26)17-4-2-13-30-17)21(27)22(28)25(19)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,18-19H,3,10-11H2,1H3
InChIKeyYNTFAISGINVKIV-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.99
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 4756786) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID4756786
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-29-16-7-5-15(6-8-16)19-18(20(26)17-4-2-13-30-17)21(27)22(28)25(19)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,18-19H,3,10-11H2,1H3
InChIKeyYNTFAISGINVKIV-UHFFFAOYSA-N
XLogP2.99
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756778
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754207
4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2907867
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756811
5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756623
5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572271
5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 91896302
5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4047943
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1325020
2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one;methane
CID 160543643
1-(3-imidazol-1-ylpropyl)-4-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 123671110
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 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 4756786) is 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is COc1ccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is YNTFAISGINVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-29-16-7-5-15(6-8-16)19-18(20(26)17-4-2-13-30-17)21(27)22(28)25(19)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,18-19H,3,10-11H2,1H3.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 423.49 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4756786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).