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

C17H13F6N3S — CID 118035350

IUPAC2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol
SMILESCCc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc(C(F)(F)F)c1S
InChIInChI=1S/C17H13F6N3S/c1-3-9-10(4-5-11(13(9)27)17(21,22)23)14-25-12-6-8(16(18,19)20)7-24-15(12)26(14)2/h4-7,27H,3H2,1-2H3
InChIKeyNZYKRXCTVDPNCH-UHFFFAOYSA-N
MW405.37 g/mol
LogP5.52
Rot. Bonds2

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

2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol (PubChem CID 118035350) has the molecular formula C17H13F6N3S and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol
PubChem CID118035350
Molecular FormulaC17H13F6N3S
Molecular Weight405.37 g/mol
Exact Mass405.07
IUPAC Name2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol
SMILESCCc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc(C(F)(F)F)c1S
InChIInChI=1S/C17H13F6N3S/c1-3-9-10(4-5-11(13(9)27)17(21,22)23)14-25-12-6-8(16(18,19)20)7-24-15(12)26(14)2/h4-7,27H,3H2,1-2H3
InChIKeyNZYKRXCTVDPNCH-UHFFFAOYSA-N
XLogP5.52
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol
CID 118035539
2-(2-fluorophenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 67981840
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
3-methyl-2-(3-propoxy-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66663269
[2-fluoro-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]phenyl]phosphane
CID 137468253
3-methyl-2-(3-methylsulfinyl-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66600622
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
2-(3-ethylsulfinyl-4-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66600583
3-methyl-2-(3-methylsulfanyl-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66600646
2-(3,6-dimethyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 149142899
2-(2-ethyl-3-sulfanylphenyl)-3-methylimidazo[4,5-b]pyridine-6-carbaldehyde
CID 118035700
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol (CID 118035350) is 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol is CCc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc(C(F)(F)F)c1S.
What is the InChIKey of 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol?
The InChIKey is NZYKRXCTVDPNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3S/c1-3-9-10(4-5-11(13(9)27)17(21,22)23)14-25-12-6-8(16(18,19)20)7-24-15(12)26(14)2/h4-7,27H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol?
2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol has a molecular weight of 405.37 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 118035350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).