3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid

C22H17N3O2S — CID 25372136

IUPAC3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
SMILESCCc1cc(SCc2cccc(C(=O)O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H17N3O2S/c1-2-15-11-20(28-13-14-6-5-7-16(10-14)22(26)27)25-19-9-4-3-8-18(19)24-21(25)17(15)12-23/h3-11H,2,13H2,1H3,(H,26,27)
InChIKeyYDYHCIJJEUDFTG-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.91
Rot. Bonds5

About 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid

3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid (PubChem CID 25372136) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
PubChem CID25372136
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
SMILESCCc1cc(SCc2cccc(C(=O)O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H17N3O2S/c1-2-15-11-20(28-13-14-6-5-7-16(10-14)22(26)27)25-19-9-4-3-8-18(19)24-21(25)17(15)12-23/h3-11H,2,13H2,1H3,(H,26,27)
InChIKeyYDYHCIJJEUDFTG-UHFFFAOYSA-N
XLogP4.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid (CID 25372136) is 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid is CCc1cc(SCc2cccc(C(=O)O)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid?
The InChIKey is YDYHCIJJEUDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-2-15-11-20(28-13-14-6-5-7-16(10-14)22(26)27)25-19-9-4-3-8-18(19)24-21(25)17(15)12-23/h3-11H,2,13H2,1H3,(H,26,27).
What are the key properties of 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid?
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid has a molecular weight of 387.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 25372136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).