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

C22H23N3O3S — CID 3137796

IUPAC2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-28-18-9-7-17(8-10-18)25-20(26)12-19(22(25)27)29-21-15(13-23)5-6-16(24-21)11-14(2)3/h5-10,14,19H,4,11-12H2,1-3H3
InChIKeyNKNHTJQLDSYCIU-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.97
Rot. Bonds7

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

2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile (PubChem CID 3137796) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
PubChem CID3137796
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-28-18-9-7-17(8-10-18)25-20(26)12-19(22(25)27)29-21-15(13-23)5-6-16(24-21)11-14(2)3/h5-10,14,19H,4,11-12H2,1-3H3
InChIKeyNKNHTJQLDSYCIU-UHFFFAOYSA-N
XLogP3.97
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile (CID 3137796) is 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile is CCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
The InChIKey is NKNHTJQLDSYCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-28-18-9-7-17(8-10-18)25-20(26)12-19(22(25)27)29-21-15(13-23)5-6-16(24-21)11-14(2)3/h5-10,14,19H,4,11-12H2,1-3H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile?
2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile has a molecular weight of 409.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3137796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).