ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate

C27H20ClF3N4O2S — CID 46101746

IUPACethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc3nc(C(F)(F)F)cc(Cl)c3c1)n2Cc1ccccn1
InChIInChI=1S/C27H20ClF3N4O2S/c1-2-37-25(36)17-7-9-23-22(12-17)34-26(35(23)14-18-5-3-4-10-32-18)38-15-16-6-8-21-19(11-16)20(28)13-24(33-21)27(29,30)31/h3-13H,2,14-15H2,1H3
InChIKeyIHLMRQREACIPIU-UHFFFAOYSA-N
MW557.00 g/mol
LogP7.17
Rot. Bonds7

About ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 46101746) has the molecular formula C27H20ClF3N4O2S and a molecular weight of 557.00 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID46101746
Molecular FormulaC27H20ClF3N4O2S
Molecular Weight557.00 g/mol
Exact Mass556.09
IUPAC Nameethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc3nc(C(F)(F)F)cc(Cl)c3c1)n2Cc1ccccn1
InChIInChI=1S/C27H20ClF3N4O2S/c1-2-37-25(36)17-7-9-23-22(12-17)34-26(35(23)14-18-5-3-4-10-32-18)38-15-16-6-8-21-19(11-16)20(28)13-24(33-21)27(29,30)31/h3-13H,2,14-15H2,1H3
InChIKeyIHLMRQREACIPIU-UHFFFAOYSA-N
XLogP7.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
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 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 24720782
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate (CID 46101746) is ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc3nc(C(F)(F)F)cc(Cl)c3c1)n2Cc1ccccn1.
What is the InChIKey of ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is IHLMRQREACIPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O2S/c1-2-37-25(36)17-7-9-23-22(12-17)34-26(35(23)14-18-5-3-4-10-32-18)38-15-16-6-8-21-19(11-16)20(28)13-24(33-21)27(29,30)31/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 557.00 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).