1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C23H19N3O3S — CID 7487982

IUPAC1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(OC)c(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C23H19N3O3S/c1-14-10-22(26-19-7-5-4-6-18(19)25-23(26)17(14)12-24)30-13-20(27)16-11-15(28-2)8-9-21(16)29-3/h4-11H,13H2,1-3H3
InChIKeyXFWDZDBSLFUTIK-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.66
Rot. Bonds6

About 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7487982) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7487982
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(OC)c(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C23H19N3O3S/c1-14-10-22(26-19-7-5-4-6-18(19)25-23(26)17(14)12-24)30-13-20(27)16-11-15(28-2)8-9-21(16)29-3/h4-11H,13H2,1-3H3
InChIKeyXFWDZDBSLFUTIK-UHFFFAOYSA-N
XLogP4.66
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 4852661
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
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
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7487982) is 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(OC)c(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XFWDZDBSLFUTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-10-22(26-19-7-5-4-6-18(19)25-23(26)17(14)12-24)30-13-20(27)16-11-15(28-2)8-9-21(16)29-3/h4-11H,13H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 417.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7487982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).