5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile

C19H17N3O2S — CID 18893846

IUPAC5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2nc(SC3CC(=O)N(C)C3=O)c(C#N)cc2C)cc1
InChIInChI=1S/C19H17N3O2S/c1-11-4-6-13(7-5-11)17-12(2)8-14(10-20)18(21-17)25-15-9-16(23)22(3)19(15)24/h4-8,15H,9H2,1-3H3
InChIKeyWTWQWCKIBAPPJM-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.09
Rot. Bonds3

About 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile

5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile (PubChem CID 18893846) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile
PubChem CID18893846
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2nc(SC3CC(=O)N(C)C3=O)c(C#N)cc2C)cc1
InChIInChI=1S/C19H17N3O2S/c1-11-4-6-13(7-5-11)17-12(2)8-14(10-20)18(21-17)25-15-9-16(23)22(3)19(15)24/h4-8,15H,9H2,1-3H3
InChIKeyWTWQWCKIBAPPJM-UHFFFAOYSA-N
XLogP3.09
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile (CID 18893846) is 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile is Cc1ccc(-c2nc(SC3CC(=O)N(C)C3=O)c(C#N)cc2C)cc1.
What is the InChIKey of 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile?
The InChIKey is WTWQWCKIBAPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-11-4-6-13(7-5-11)17-12(2)8-14(10-20)18(21-17)25-15-9-16(23)22(3)19(15)24/h4-8,15H,9H2,1-3H3.
What are the key properties of 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile?
5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-(4-methylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18893846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).