1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C20H15N3S — CID 3824744

IUPAC1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H15N3S/c1-14-11-19(24-13-15-7-3-2-4-8-15)23-18-10-6-5-9-17(18)22-20(23)16(14)12-21/h2-11H,13H2,1H3
InChIKeySMJMUHPWVKRJLI-UHFFFAOYSA-N
MW329.43 g/mol
LogP4.96
Rot. Bonds3

About 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3824744) has the molecular formula C20H15N3S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3824744
Molecular FormulaC20H15N3S
Molecular Weight329.43 g/mol
Exact Mass329.10
IUPAC Name1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H15N3S/c1-14-11-19(24-13-15-7-3-2-4-8-15)23-18-10-6-5-9-17(18)22-20(23)16(14)12-21/h2-11H,13H2,1H3
InChIKeySMJMUHPWVKRJLI-UHFFFAOYSA-N
XLogP4.96
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(3-methylphenyl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225014
1-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3264382
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
CID 25372136
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224950
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16608807

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3824744) is 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(SCc2ccccc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SMJMUHPWVKRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3S/c1-14-11-19(24-13-15-7-3-2-4-8-15)23-18-10-6-5-9-17(18)22-20(23)16(14)12-21/h2-11H,13H2,1H3.
What are the key properties of 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3824744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).