ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

C25H22F2N2O3S — CID 46101480

IUPACethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC(F)F)cc1)n2Cc1ccccc1
InChIInChI=1S/C25H22F2N2O3S/c1-2-31-23(30)19-10-13-22-21(14-19)28-25(29(22)15-17-6-4-3-5-7-17)33-16-18-8-11-20(12-9-18)32-24(26)27/h3-14,24H,2,15-16H2,1H3
InChIKeyLCBNQVGBONWMFY-UHFFFAOYSA-N
MW468.53 g/mol
LogP6.16
Rot. Bonds9

About ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101480) has the molecular formula C25H22F2N2O3S and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101480
Molecular FormulaC25H22F2N2O3S
Molecular Weight468.53 g/mol
Exact Mass468.13
IUPAC Nameethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC(F)F)cc1)n2Cc1ccccc1
InChIInChI=1S/C25H22F2N2O3S/c1-2-31-23(30)19-10-13-22-21(14-19)28-25(29(22)15-17-6-4-3-5-7-17)33-16-18-8-11-20(12-9-18)32-24(26)27/h3-14,24H,2,15-16H2,1H3
InChIKeyLCBNQVGBONWMFY-UHFFFAOYSA-N
XLogP6.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 24720782
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902
ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 24720773
ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (CID 46101480) is ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC(F)F)cc1)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is LCBNQVGBONWMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3S/c1-2-31-23(30)19-10-13-22-21(14-19)28-25(29(22)15-17-6-4-3-5-7-17)33-16-18-8-11-20(12-9-18)32-24(26)27/h3-14,24H,2,15-16H2,1H3.
What are the key properties of ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).