ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate

C23H27N3O2S — CID 177374221

IUPACethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-28-22(27)19-10-8-17(9-11-19)15-26-21-14-24-13-12-20(21)25-23(26)29-16-18-6-4-3-5-7-18/h8-14,18H,2-7,15-16H2,1H3
InChIKeyYALJPMNXUBLUIT-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.33
Rot. Bonds7

About ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate

ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate (PubChem CID 177374221) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
PubChem CID177374221
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Nameethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-28-22(27)19-10-8-17(9-11-19)15-26-21-14-24-13-12-20(21)25-23(26)29-16-18-6-4-3-5-7-18/h8-14,18H,2-7,15-16H2,1H3
InChIKeyYALJPMNXUBLUIT-UHFFFAOYSA-N
XLogP5.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate (CID 177374221) is ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1.
What is the InChIKey of ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
The InChIKey is YALJPMNXUBLUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-28-22(27)19-10-8-17(9-11-19)15-26-21-14-24-13-12-20(21)25-23(26)29-16-18-6-4-3-5-7-18/h8-14,18H,2-7,15-16H2,1H3.
What are the key properties of ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate has a molecular weight of 409.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate is sourced from PubChem (CID 177374221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).