2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile

C23H17N3O2S — CID 4570698

IUPAC2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1
InChIInChI=1S/C23H17N3O2S/c1-15-7-10-18(11-8-15)26-21(27)13-20(23(26)28)29-22-17(14-24)9-12-19(25-22)16-5-3-2-4-6-16/h2-12,20H,13H2,1H3
InChIKeyYYWZLPXVRMVRKT-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.35
Rot. Bonds4

About 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile

2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 4570698) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID4570698
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1
InChIInChI=1S/C23H17N3O2S/c1-15-7-10-18(11-8-15)26-21(27)13-20(23(26)28)29-22-17(14-24)9-12-19(25-22)16-5-3-2-4-6-16/h2-12,20H,13H2,1H3
InChIKeyYYWZLPXVRMVRKT-UHFFFAOYSA-N
XLogP4.35
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 6737903
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
6-(4-chlorophenyl)-2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 125117518
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171246
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23997420
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171237
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170182
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170813
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172969
2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 1230338
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172293
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile (CID 4570698) is 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile is Cc1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is YYWZLPXVRMVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-15-7-10-18(11-8-15)26-21(27)13-20(23(26)28)29-22-17(14-24)9-12-19(25-22)16-5-3-2-4-6-16/h2-12,20H,13H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 399.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 4570698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).