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

C26H24BrFN2O3S — CID 46101585

IUPACethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)ccc1Br)n2CCc1ccc(OC)cc1
InChIInChI=1S/C26H24BrFN2O3S/c1-3-33-25(31)18-6-11-24-23(15-18)29-26(34-16-19-14-20(28)7-10-22(19)27)30(24)13-12-17-4-8-21(32-2)9-5-17/h4-11,14-15H,3,12-13,16H2,1-2H3
InChIKeyWAHWFKSIKPZHBP-UHFFFAOYSA-N
MW543.46 g/mol
LogP6.66
Rot. Bonds9

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

ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 46101585) has the molecular formula C26H24BrFN2O3S and a molecular weight of 543.46 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
PubChem CID46101585
Molecular FormulaC26H24BrFN2O3S
Molecular Weight543.46 g/mol
Exact Mass542.07
IUPAC Nameethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)ccc1Br)n2CCc1ccc(OC)cc1
InChIInChI=1S/C26H24BrFN2O3S/c1-3-33-25(31)18-6-11-24-23(15-18)29-26(34-16-19-14-20(28)7-10-22(19)27)30(24)13-12-17-4-8-21(32-2)9-5-17/h4-11,14-15H,3,12-13,16H2,1-2H3
InChIKeyWAHWFKSIKPZHBP-UHFFFAOYSA-N
XLogP6.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (CID 46101585) is ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)ccc1Br)n2CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is WAHWFKSIKPZHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN2O3S/c1-3-33-25(31)18-6-11-24-23(15-18)29-26(34-16-19-14-20(28)7-10-22(19)27)30(24)13-12-17-4-8-21(32-2)9-5-17/h4-11,14-15H,3,12-13,16H2,1-2H3.
What are the key properties of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 543.46 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).