3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

C19H14N4OS — CID 7224950

IUPAC3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCC(=O)c2ccc[nH]2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H14N4OS/c1-12-9-18(25-11-17(24)15-6-4-8-21-15)23-16-7-3-2-5-14(16)22-19(23)13(12)10-20/h2-9,21H,11H2,1H3
InChIKeyWSTINFSCILKSGN-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.97
Rot. Bonds4

About 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7224950) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7224950
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCC(=O)c2ccc[nH]2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H14N4OS/c1-12-9-18(25-11-17(24)15-6-4-8-21-15)23-16-7-3-2-5-14(16)22-19(23)13(12)10-20/h2-9,21H,11H2,1H3
InChIKeyWSTINFSCILKSGN-UHFFFAOYSA-N
XLogP3.97
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16608807
3-methyl-1-[(3-methylphenyl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225014
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 4852661
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7224950) is 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(SCC(=O)c2ccc[nH]2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WSTINFSCILKSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c1-12-9-18(25-11-17(24)15-6-4-8-21-15)23-16-7-3-2-5-14(16)22-19(23)13(12)10-20/h2-9,21H,11H2,1H3.
What are the key properties of 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 346.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7224950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).