ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

C26H24ClFN2O3S — CID 46101586

IUPACethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2CCc1ccc(OC)cc1
InChIInChI=1S/C26H24ClFN2O3S/c1-3-33-25(31)18-9-12-24-23(15-18)29-26(34-16-20-21(27)5-4-6-22(20)28)30(24)14-13-17-7-10-19(32-2)11-8-17/h4-12,15H,3,13-14,16H2,1-2H3
InChIKeyBMEGJQFDYCOHLO-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.55
Rot. Bonds9

About ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 46101586) has the molecular formula C26H24ClFN2O3S and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
PubChem CID46101586
Molecular FormulaC26H24ClFN2O3S
Molecular Weight499.01 g/mol
Exact Mass498.12
IUPAC Nameethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2CCc1ccc(OC)cc1
InChIInChI=1S/C26H24ClFN2O3S/c1-3-33-25(31)18-9-12-24-23(15-18)29-26(34-16-20-21(27)5-4-6-22(20)28)30(24)14-13-17-7-10-19(32-2)11-8-17/h4-12,15H,3,13-14,16H2,1-2H3
InChIKeyBMEGJQFDYCOHLO-UHFFFAOYSA-N
XLogP6.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101737
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101585
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[(2-nitrophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101862
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4183050
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate
CID 98410284
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (CID 46101586) is ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is BMEGJQFDYCOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3S/c1-3-33-25(31)18-9-12-24-23(15-18)29-26(34-16-20-21(27)5-4-6-22(20)28)30(24)14-13-17-7-10-19(32-2)11-8-17/h4-12,15H,3,13-14,16H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).