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

C24H19N3O3S — CID 1230316

IUPAC2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1
InChIInChI=1S/C24H19N3O3S/c1-2-30-19-11-9-18(10-12-19)27-22(28)14-21(24(27)29)31-23-17(15-25)8-13-20(26-23)16-6-4-3-5-7-16/h3-13,21H,2,14H2,1H3/t21-/m0/s1
InChIKeyJFEQOZACUPXMIX-NRFANRHFSA-N
MW429.50 g/mol
LogP4.44
Rot. Bonds6

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

2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 1230316) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID1230316
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1
InChIInChI=1S/C24H19N3O3S/c1-2-30-19-11-9-18(10-12-19)27-22(28)14-21(24(27)29)31-23-17(15-25)8-13-20(26-23)16-6-4-3-5-7-16/h3-13,21H,2,14H2,1H3/t21-/m0/s1
InChIKeyJFEQOZACUPXMIX-NRFANRHFSA-N
XLogP4.44
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.44
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-(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
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171973
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070835
6-(4-chlorophenyl)-2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 125117518
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23997420
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170813
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169995
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 41210544
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1070828

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile (CID 1230316) is 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile is CCOc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1.
What is the InChIKey of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is JFEQOZACUPXMIX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-2-30-19-11-9-18(10-12-19)27-22(28)14-21(24(27)29)31-23-17(15-25)8-13-20(26-23)16-6-4-3-5-7-16/h3-13,21H,2,14H2,1H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile?
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 429.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 1230316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).