2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole

C17H12BrF4N3O3S — CID 153456339

IUPAC2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole
SMILESCCOSOc1cc(Br)cnc1-c1nc2cc3c(cc2n1C)C(F)(F)OC3(F)F
InChIInChI=1S/C17H12BrF4N3O3S/c1-3-26-29-27-13-4-8(18)7-23-14(13)15-24-11-5-9-10(6-12(11)25(15)2)17(21,22)28-16(9,19)20/h4-7H,3H2,1-2H3
InChIKeyRBTXXNDXDQBERY-UHFFFAOYSA-N
MW494.26 g/mol
LogP5.51
Rot. Bonds5

About 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole

2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole (PubChem CID 153456339) has the molecular formula C17H12BrF4N3O3S and a molecular weight of 494.26 g/mol. Its IUPAC name is 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole.

Molecular Properties

Compound Name2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole
PubChem CID153456339
Molecular FormulaC17H12BrF4N3O3S
Molecular Weight494.26 g/mol
Exact Mass492.97
IUPAC Name2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole
SMILESCCOSOc1cc(Br)cnc1-c1nc2cc3c(cc2n1C)C(F)(F)OC3(F)F
InChIInChI=1S/C17H12BrF4N3O3S/c1-3-26-29-27-13-4-8(18)7-23-14(13)15-24-11-5-9-10(6-12(11)25(15)2)17(21,22)28-16(9,19)20/h4-7H,3H2,1-2H3
InChIKeyRBTXXNDXDQBERY-UHFFFAOYSA-N
XLogP5.51
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.26
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole with MolForge

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Related Compounds

2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-7-methylimidazo[1,2-a]pyridine
CID 158060267
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridine
CID 138497914
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5,5,7,7-tetrafluoro-3H-furo[3,4-f]benzimidazole
CID 167082759
[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176948918
2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135222430
2-(5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridine
CID 147923115
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxymethyl-trimethylsilane
CID 148534407
5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole
CID 170775648
2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
CID 162326333
2-[5-(2,2-difluorocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118892619
5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
CID 135246325

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole?
The IUPAC name of 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole (CID 153456339) is 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole.
What is the SMILES notation for 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole?
The canonical SMILES for 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole is CCOSOc1cc(Br)cnc1-c1nc2cc3c(cc2n1C)C(F)(F)OC3(F)F.
What is the InChIKey of 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole?
The InChIKey is RBTXXNDXDQBERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4N3O3S/c1-3-26-29-27-13-4-8(18)7-23-14(13)15-24-11-5-9-10(6-12(11)25(15)2)17(21,22)28-16(9,19)20/h4-7H,3H2,1-2H3.
What are the key properties of 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole?
2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole has a molecular weight of 494.26 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-5,5,7,7-tetrafluoro-1-methylfuro[3,4-f]benzimidazole is sourced from PubChem (CID 153456339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).