2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C18H13BrF3N3S2 — CID 122517166

IUPAC2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)sc2cc(Br)ccc12
InChIInChI=1S/C18H13BrF3N3S2/c1-3-26-14-11-5-4-10(19)7-13(11)27-15(14)17-24-12-6-9(18(20,21)22)8-23-16(12)25(17)2/h4-8H,3H2,1-2H3
InChIKeyLIXNZBDWABJMFU-UHFFFAOYSA-N
MW472.36 g/mol
LogP6.74
Rot. Bonds3

About 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 122517166) has the molecular formula C18H13BrF3N3S2 and a molecular weight of 472.36 g/mol. Its IUPAC name is 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID122517166
Molecular FormulaC18H13BrF3N3S2
Molecular Weight472.36 g/mol
Exact Mass470.97
IUPAC Name2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)sc2cc(Br)ccc12
InChIInChI=1S/C18H13BrF3N3S2/c1-3-26-14-11-5-4-10(19)7-13(11)27-15(14)17-24-12-6-9(18(20,21)22)8-23-16(12)25(17)2/h4-8H,3H2,1-2H3
InChIKeyLIXNZBDWABJMFU-UHFFFAOYSA-N
XLogP6.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691028
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-(3-bromo-6-chloroindazol-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134544086
2-(3-ethylsulfanyl-5-methylindazol-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 158043161
2-(2-ethylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 155390432
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
CID 162611112
1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one
CID 177236224
2-(2-ethylsulfonyl-1H-indol-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 175568266

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 122517166) is 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)sc2cc(Br)ccc12.
What is the InChIKey of 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is LIXNZBDWABJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3S2/c1-3-26-14-11-5-4-10(19)7-13(11)27-15(14)17-24-12-6-9(18(20,21)22)8-23-16(12)25(17)2/h4-8H,3H2,1-2H3.
What are the key properties of 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 472.36 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 122517166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).