2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile

C21H21N3O3S — CID 1070849

IUPAC2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCOc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-13(2)10-15-5-4-14(12-22)20(23-15)28-18-11-19(25)24(21(18)26)16-6-8-17(27-3)9-7-16/h4-9,13,18H,10-11H2,1-3H3/t18-/m1/s1
InChIKeyRXOZVAQMDRYKDI-GOSISDBHSA-N
MW395.48 g/mol
LogP3.58
Rot. Bonds6

About 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile

2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile (PubChem CID 1070849) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
PubChem CID1070849
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCOc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-13(2)10-15-5-4-14(12-22)20(23-15)28-18-11-19(25)24(21(18)26)16-6-8-17(27-3)9-7-16/h4-9,13,18H,10-11H2,1-3H3/t18-/m1/s1
InChIKeyRXOZVAQMDRYKDI-GOSISDBHSA-N
XLogP3.58
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.58
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-[(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
6-(4-chlorophenyl)-2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 125117518
1-(4-methoxyphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
CID 23804074
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23861067
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169180
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1230310
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 3137800
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171246

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile (CID 1070849) is 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile is COc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1.
What is the InChIKey of 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
The InChIKey is RXOZVAQMDRYKDI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(2)10-15-5-4-14(12-22)20(23-15)28-18-11-19(25)24(21(18)26)16-6-8-17(27-3)9-7-16/h4-9,13,18H,10-11H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile has a molecular weight of 395.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1070849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).