1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H16ClN3OS — CID 7250626

IUPAC1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(SCC(=O)c2ccccc2Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H16ClN3OS/c1-2-14-11-21(28-13-20(27)15-7-3-4-8-17(15)23)26-19-10-6-5-9-18(19)25-22(26)16(14)12-24/h3-11H,2,13H2,1H3
InChIKeyFOUOTQYFDGWFDD-UHFFFAOYSA-N
MW405.91 g/mol
LogP5.55
Rot. Bonds5

About 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7250626) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7250626
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(SCC(=O)c2ccccc2Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H16ClN3OS/c1-2-14-11-21(28-13-20(27)15-7-3-4-8-17(15)23)26-19-10-6-5-9-18(19)25-22(26)16(14)12-24/h3-11H,2,13H2,1H3
InChIKeyFOUOTQYFDGWFDD-UHFFFAOYSA-N
XLogP5.55
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250649
1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250691
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 7250634
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 7250616
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7043764
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
CID 25372136
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250630
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7250626) is 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(SCC(=O)c2ccccc2Cl)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is FOUOTQYFDGWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-2-14-11-21(28-13-20(27)15-7-3-4-8-17(15)23)26-19-10-6-5-9-18(19)25-22(26)16(14)12-24/h3-11H,2,13H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 405.91 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7250626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).