ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

C21H21F3N2O3S2 — CID 46101704

IUPACethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(SC(F)(F)F)c1)n2CCOC
InChIInChI=1S/C21H21F3N2O3S2/c1-3-29-19(27)15-7-8-18-17(12-15)25-20(26(18)9-10-28-2)30-13-14-5-4-6-16(11-14)31-21(22,23)24/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyOYQDLYUHHWXQGF-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.76
Rot. Bonds9

About ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101704) has the molecular formula C21H21F3N2O3S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101704
Molecular FormulaC21H21F3N2O3S2
Molecular Weight470.54 g/mol
Exact Mass470.09
IUPAC Nameethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(SC(F)(F)F)c1)n2CCOC
InChIInChI=1S/C21H21F3N2O3S2/c1-3-29-19(27)15-7-8-18-17(12-15)25-20(26(18)9-10-28-2)30-13-14-5-4-6-16(11-14)31-21(22,23)24/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyOYQDLYUHHWXQGF-UHFFFAOYSA-N
XLogP5.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (CID 46101704) is ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cccc(SC(F)(F)F)c1)n2CCOC.
What is the InChIKey of ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is OYQDLYUHHWXQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S2/c1-3-29-19(27)15-7-8-18-17(12-15)25-20(26(18)9-10-28-2)30-13-14-5-4-6-16(11-14)31-21(22,23)24/h4-8,11-12H,3,9-10,13H2,1-2H3.
What are the key properties of ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyethyl)-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).