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

C25H24N2O4S — CID 91897538

IUPAC5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,21-22H,2-3,12,16H2,1H3
InChIKeyAIKSWGQKTPMFJP-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.47
Rot. Bonds9

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

5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 91897538) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID91897538
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,21-22H,2-3,12,16H2,1H3
InChIKeyAIKSWGQKTPMFJP-UHFFFAOYSA-N
XLogP4.47
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 44510049
4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753039
2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3263633
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304290
5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4757900
1-benzyl-5-(3-ethoxyphenyl)-4-(5-methylfuran-2-carbonyl)pyrrolidine-2,3-dione
CID 91897207
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3312281
2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2917799
(2S)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6995150
4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697394

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 91897538) is 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is AIKSWGQKTPMFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,21-22H,2-3,12,16H2,1H3.
What are the key properties of 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 448.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91897538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).