3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C21H17N3S — CID 4271577

IUPAC3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCCc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H17N3S/c1-15-13-20(25-12-11-16-7-3-2-4-8-16)24-19-10-6-5-9-18(19)23-21(24)17(15)14-22/h2-10,13H,11-12H2,1H3
InChIKeyZKOYEGXSZMBNGY-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.00
Rot. Bonds4

About 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4271577) has the molecular formula C21H17N3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4271577
Molecular FormulaC21H17N3S
Molecular Weight343.45 g/mol
Exact Mass343.11
IUPAC Name3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCCc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H17N3S/c1-15-13-20(25-12-11-16-7-3-2-4-8-16)24-19-10-6-5-9-18(19)23-21(24)17(15)14-22/h2-10,13H,11-12H2,1H3
InChIKeyZKOYEGXSZMBNGY-UHFFFAOYSA-N
XLogP5.00
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4271577) is 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(SCCc2ccccc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ZKOYEGXSZMBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c1-15-13-20(25-12-11-16-7-3-2-4-8-16)24-19-10-6-5-9-18(19)23-21(24)17(15)14-22/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 343.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4271577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).