ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate

C24H21F2N3O3S — CID 24720782

IUPACethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2Cc1ccccn1
InChIInChI=1S/C24H21F2N3O3S/c1-2-31-22(30)16-10-11-20-19(13-16)28-24(29(20)14-18-8-5-6-12-27-18)33-15-17-7-3-4-9-21(17)32-23(25)26/h3-13,23H,2,14-15H2,1H3
InChIKeyWLNDUHYDQOCTGL-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.55
Rot. Bonds9

About ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 24720782) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID24720782
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Nameethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2Cc1ccccn1
InChIInChI=1S/C24H21F2N3O3S/c1-2-31-22(30)16-10-11-20-19(13-16)28-24(29(20)14-18-8-5-6-12-27-18)33-15-17-7-3-4-9-21(17)32-23(25)26/h3-13,23H,2,14-15H2,1H3
InChIKeyWLNDUHYDQOCTGL-UHFFFAOYSA-N
XLogP5.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
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-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101746
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate (CID 24720782) is ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2Cc1ccccn1.
What is the InChIKey of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is WLNDUHYDQOCTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-2-31-22(30)16-10-11-20-19(13-16)28-24(29(20)14-18-8-5-6-12-27-18)33-15-17-7-3-4-9-21(17)32-23(25)26/h3-13,23H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24720782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).