1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione

C25H30N2O4S — CID 23804074

IUPAC1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
SMILESCCCCC(=O)c1ccc(CC(C)C)nc1SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H30N2O4S/c1-5-6-7-21(28)20-13-8-17(14-16(2)3)26-24(20)32-22-15-23(29)27(25(22)30)18-9-11-19(31-4)12-10-18/h8-13,16,22H,5-7,14-15H2,1-4H3
InChIKeyYWLGSCIBLGZTAW-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.09
Rot. Bonds10

About 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione

1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 23804074) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID23804074
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
SMILESCCCCC(=O)c1ccc(CC(C)C)nc1SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H30N2O4S/c1-5-6-7-21(28)20-13-8-17(14-16(2)3)26-24(20)32-22-15-23(29)27(25(22)30)18-9-11-19(31-4)12-10-18/h8-13,16,22H,5-7,14-15H2,1-4H3
InChIKeyYWLGSCIBLGZTAW-UHFFFAOYSA-N
XLogP5.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
CID 124553060
2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070849
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070835
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 1070846
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169180
N-(4-butylphenyl)-3-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 92514907
2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23861067
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate
CID 7098904

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione (CID 23804074) is 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione is CCCCC(=O)c1ccc(CC(C)C)nc1SC1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is YWLGSCIBLGZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-5-6-7-21(28)20-13-8-17(14-16(2)3)26-24(20)32-22-15-23(29)27(25(22)30)18-9-11-19(31-4)12-10-18/h8-13,16,22H,5-7,14-15H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 454.59 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 23804074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).