methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate

C18H16F3N3O2S — CID 144690968

IUPACmethyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
SMILESCCSc1cc(C(=O)OC)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C18H16F3N3O2S/c1-4-27-14-7-10(17(25)26-3)5-6-12(14)15-23-13-8-11(18(19,20)21)9-22-16(13)24(15)2/h5-9H,4H2,1-3H3
InChIKeyYXGSUJRTNQJEAS-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.55
Rot. Bonds4

About methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate

methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate (PubChem CID 144690968) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
PubChem CID144690968
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Namemethyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
SMILESCCSc1cc(C(=O)OC)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C18H16F3N3O2S/c1-4-27-14-7-10(17(25)26-3)5-6-12(14)15-23-13-8-11(18(19,20)21)9-22-16(13)24(15)2/h5-9H,4H2,1-3H3
InChIKeyYXGSUJRTNQJEAS-UHFFFAOYSA-N
XLogP4.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate with MolForge

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Related Compounds

Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate
CID 16011264
Methyl 4-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)benzoate
CID 118723476
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 155559723
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-8-yl)benzoate
CID 156016147
methyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate
CID 852091
4-({[3-(4-methylbenzyl)-3H-imidazo[4,5-b]pyridin-2-yl]thio}methyl)benzoic acid
CID 16011318
2-[({Imidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]benzoic acid
CID 3261728
methyl 4-({[3-(4-fluorobenzyl)-3H-imidazo[4,5-c]pyridin-2-yl]thio}methyl)benzoate
CID 16011364
Methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
CID 645185
3-[2-(3-Methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 652575
Methyl 2-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)sulfanyl]benzoate
CID 1189232
Methyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
CID 3214198

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
The IUPAC name of methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate (CID 144690968) is methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate is CCSc1cc(C(=O)OC)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
The InChIKey is YXGSUJRTNQJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-4-27-14-7-10(17(25)26-3)5-6-12(14)15-23-13-8-11(18(19,20)21)9-22-16(13)24(15)2/h5-9H,4H2,1-3H3.
What are the key properties of methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate has a molecular weight of 395.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate is sourced from PubChem (CID 144690968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).