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

C19H17N3O3S — CID 1230314

IUPAC2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)ccc3C#N)C2=O)cc1
InChIInChI=1S/C19H17N3O3S/c1-3-25-15-8-6-14(7-9-15)22-17(23)10-16(19(22)24)26-18-13(11-20)5-4-12(2)21-18/h4-9,16H,3,10H2,1-2H3/t16-/m0/s1
InChIKeyBNZFOOYWJQINPM-INIZCTEOSA-N
MW367.43 g/mol
LogP3.08
Rot. Bonds5

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

2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 1230314) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID1230314
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)ccc3C#N)C2=O)cc1
InChIInChI=1S/C19H17N3O3S/c1-3-25-15-8-6-14(7-9-15)22-17(23)10-16(19(22)24)26-18-13(11-20)5-4-12(2)21-18/h4-9,16H,3,10H2,1-2H3/t16-/m0/s1
InChIKeyBNZFOOYWJQINPM-INIZCTEOSA-N
XLogP3.08
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.08
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-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1070828
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-[(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-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 1070846
[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-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171973
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100397
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-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
ethyl 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23861060

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 1230314) is 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile is CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)ccc3C#N)C2=O)cc1.
What is the InChIKey of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is BNZFOOYWJQINPM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-25-15-8-6-14(7-9-15)22-17(23)10-16(19(22)24)26-18-13(11-20)5-4-12(2)21-18/h4-9,16H,3,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile?
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 367.43 g/mol, XLogP of 3.08, 5 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-methylpyridine-3-carbonitrile is sourced from PubChem (CID 1230314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).