2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine

C18H12F3N3O3S — CID 129100027

IUPAC2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C18H12F3N3O3S/c1-2-28(25,26)14-7-10-5-3-4-6-12(10)23-15(14)17-24-13-8-11(18(19,20)21)9-22-16(13)27-17/h3-9H,2H2,1H3
InChIKeyDBFTVJBDEHXQBC-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.25
Rot. Bonds3

About 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine

2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 129100027) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
PubChem CID129100027
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C18H12F3N3O3S/c1-2-28(25,26)14-7-10-5-3-4-6-12(10)23-15(14)17-24-13-8-11(18(19,20)21)9-22-16(13)27-17/h3-9H,2H2,1H3
InChIKeyDBFTVJBDEHXQBC-UHFFFAOYSA-N
XLogP4.25
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine with MolForge

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Related Compounds

6-[2-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
CID 70692236
5-Ethylsulfonyl-2-quinolin-6-yl-1,3-benzoxazole
CID 25212337
5-Ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
CID 25212336
5-Ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole
CID 25212338
5-Ethylsulfonyl-2-quinolin-2-yl-1,3-benzoxazole
CID 53238597
5-Ethylsulfonyl-2-quinolin-3-yl-1,3-benzoxazole
CID 53238598
(3-Methylsulfonylpyrrolidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273492
(3-Methylsulfonylazetidin-1-yl)-[6-[6-(trifluoromethyl)pyridin-3-yl]oxyquinolin-2-yl]methanone
CID 118273916
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273763
3-[2-Methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
CID 10096334
2-[3-[[2-[4-(Trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid
CID 10456113

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (CID 129100027) is 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)cnc2o1.
What is the InChIKey of 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is DBFTVJBDEHXQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c1-2-28(25,26)14-7-10-5-3-4-6-12(10)23-15(14)17-24-13-8-11(18(19,20)21)9-22-16(13)27-17/h3-9H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 407.37 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 129100027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).