propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate

C17H23N3O2S — CID 656322

IUPACpropan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1
InChIInChI=1S/C17H23N3O2S/c1-12(2)22-15(21)11-23-17-19-14-9-6-10-18-16(14)20(17)13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3
InChIKeyVBBOGKBMHHVXSE-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.98
Rot. Bonds5

About propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate

propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate (PubChem CID 656322) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate
PubChem CID656322
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Namepropan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1
InChIInChI=1S/C17H23N3O2S/c1-12(2)22-15(21)11-23-17-19-14-9-6-10-18-16(14)20(17)13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3
InChIKeyVBBOGKBMHHVXSE-UHFFFAOYSA-N
XLogP3.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate
CID 3214182
N-cyclopentyl-2-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 3214251
{[(3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]thio}acetic acid
CID 20955361
propan-2-yl [(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetate
CID 665823
2-[3-(2-Methoxy-ethyl)-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 647725
Ethyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]acetate
CID 653391
2-(3-Methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 654244
{1-[2-Oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-1H-benzoimidazol-2-ylsulfanyl}-acetic acid ethyl ester
CID 655826
propan-2-yl {[4-(4-methylphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 666707
isopropyl {[4-phenyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1248797
isopropyl {[4-phenyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1867624
9-Ethoxycarbonylmethyl-3-hydroxy-3,4-dihydro-2H-1-thia-4a-aza-9-azonia-fluorene
CID 2860759

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate (CID 656322) is propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate is CC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1.
What is the InChIKey of propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate?
The InChIKey is VBBOGKBMHHVXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12(2)22-15(21)11-23-17-19-14-9-6-10-18-16(14)20(17)13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3.
What are the key properties of propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate?
propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate has a molecular weight of 333.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetate is sourced from PubChem (CID 656322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).