2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile

C25H21N3O3S — CID 23917057

IUPAC2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1
InChIInChI=1S/C25H21N3O3S/c1-2-6-18-10-9-17(16-26)24(27-18)32-22-15-23(29)28(25(22)30)19-11-13-21(14-12-19)31-20-7-4-3-5-8-20/h3-5,7-14,22H,2,6,15H2,1H3
InChIKeyZBAPKUCSIZVMLJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.12
Rot. Bonds7

About 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile

2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile (PubChem CID 23917057) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
PubChem CID23917057
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1
InChIInChI=1S/C25H21N3O3S/c1-2-6-18-10-9-17(16-26)24(27-18)32-22-15-23(29)28(25(22)30)19-11-13-21(14-12-19)31-20-7-4-3-5-8-20/h3-5,7-14,22H,2,6,15H2,1H3
InChIKeyZBAPKUCSIZVMLJ-UHFFFAOYSA-N
XLogP5.12
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 1070846
2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23861067
2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070849
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070835
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169487
2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1230373
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile
CID 18893827
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 6737903
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 4570698
6-(4-chlorophenyl)-2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 125117518

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The IUPAC name of 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile (CID 23917057) is 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile is CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1.
What is the InChIKey of 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The InChIKey is ZBAPKUCSIZVMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-6-18-10-9-17(16-26)24(27-18)32-22-15-23(29)28(25(22)30)19-11-13-21(14-12-19)31-20-7-4-3-5-8-20/h3-5,7-14,22H,2,6,15H2,1H3.
What are the key properties of 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile has a molecular weight of 443.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23917057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).