3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

C23H22N4OS — CID 7250649

IUPAC3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(SCC(=O)c2cc(C)n(C)c2C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H22N4OS/c1-5-16-11-22(29-13-21(28)17-10-14(2)26(4)15(17)3)27-20-9-7-6-8-19(20)25-23(27)18(16)12-24/h6-11H,5,13H2,1-4H3
InChIKeySGZRBSHWNIIIDI-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.85
Rot. Bonds5

About 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7250649) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7250649
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(SCC(=O)c2cc(C)n(C)c2C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H22N4OS/c1-5-16-11-22(29-13-21(28)17-10-14(2)26(4)15(17)3)27-20-9-7-6-8-19(20)25-23(27)18(16)12-24/h6-11H,5,13H2,1-4H3
InChIKeySGZRBSHWNIIIDI-UHFFFAOYSA-N
XLogP4.85
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7250649) is 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(SCC(=O)c2cc(C)n(C)c2C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SGZRBSHWNIIIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-5-16-11-22(29-13-21(28)17-10-14(2)26(4)15(17)3)27-20-9-7-6-8-19(20)25-23(27)18(16)12-24/h6-11H,5,13H2,1-4H3.
What are the key properties of 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 402.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7250649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).