3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

C19H16N4O2S — CID 16608807

IUPAC3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCC(=O)N2CCCC2=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H16N4O2S/c1-12-9-18(26-11-17(25)22-8-4-7-16(22)24)23-15-6-3-2-5-14(15)21-19(23)13(12)10-20/h2-3,5-6,9H,4,7-8,11H2,1H3
InChIKeyTXWVZKBWYMGVFT-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.91
Rot. Bonds3

About 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 16608807) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID16608807
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCC(=O)N2CCCC2=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H16N4O2S/c1-12-9-18(26-11-17(25)22-8-4-7-16(22)24)23-15-6-3-2-5-14(15)21-19(23)13(12)10-20/h2-3,5-6,9H,4,7-8,11H2,1H3
InChIKeyTXWVZKBWYMGVFT-UHFFFAOYSA-N
XLogP2.91
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 16608807) is 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(SCC(=O)N2CCCC2=O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is TXWVZKBWYMGVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-12-9-18(26-11-17(25)22-8-4-7-16(22)24)23-15-6-3-2-5-14(15)21-19(23)13(12)10-20/h2-3,5-6,9H,4,7-8,11H2,1H3.
What are the key properties of 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 16608807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).