2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C23H22N4O3S — CID 5059052

IUPAC2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C23H22N4O3S/c1-3-18-15(2)19(14-24)23-26-20-6-4-5-7-21(20)27(23)22(18)25-16-8-10-17(11-9-16)31(29,30)13-12-28/h4-11,25,28H,3,12-13H2,1-2H3
InChIKeyMSTOZZAZZCKOPN-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.74
Rot. Bonds6

About 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 5059052) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID5059052
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C23H22N4O3S/c1-3-18-15(2)19(14-24)23-26-20-6-4-5-7-21(20)27(23)22(18)25-16-8-10-17(11-9-16)31(29,30)13-12-28/h4-11,25,28H,3,12-13H2,1-2H3
InChIKeyMSTOZZAZZCKOPN-UHFFFAOYSA-N
XLogP3.74
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 171979805
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5121090
1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16760736
2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3617982
2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1034944
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
CID 1180978
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900
1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220082
2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3497666
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
2-ethyl-3-methyl-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220193

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 5059052) is 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)CCO)cc1.
What is the InChIKey of 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MSTOZZAZZCKOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-3-18-15(2)19(14-24)23-26-20-6-4-5-7-21(20)27(23)22(18)25-16-8-10-17(11-9-16)31(29,30)13-12-28/h4-11,25,28H,3,12-13H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 434.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 5059052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).