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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224950
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3264382
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
3-methyl-1-[(3-methylphenyl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225014

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).