ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate

C23H19BrFN3O2S — CID 46101592

IUPACethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)ccc1Br)n2Cc1ccccn1
InChIInChI=1S/C23H19BrFN3O2S/c1-2-30-22(29)15-6-9-21-20(12-15)27-23(28(21)13-18-5-3-4-10-26-18)31-14-16-11-17(25)7-8-19(16)24/h3-12H,2,13-14H2,1H3
InChIKeyLLEXKSZJWDPYMD-UHFFFAOYSA-N
MW500.39 g/mol
LogP5.85
Rot. Bonds7

About ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 46101592) has the molecular formula C23H19BrFN3O2S and a molecular weight of 500.39 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID46101592
Molecular FormulaC23H19BrFN3O2S
Molecular Weight500.39 g/mol
Exact Mass499.04
IUPAC Nameethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)ccc1Br)n2Cc1ccccn1
InChIInChI=1S/C23H19BrFN3O2S/c1-2-30-22(29)15-6-9-21-20(12-15)27-23(28(21)13-18-5-3-4-10-26-18)31-14-16-11-17(25)7-8-19(16)24/h3-12H,2,13-14H2,1H3
InChIKeyLLEXKSZJWDPYMD-UHFFFAOYSA-N
XLogP5.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate (CID 46101592) is ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)ccc1Br)n2Cc1ccccn1.
What is the InChIKey of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is LLEXKSZJWDPYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O2S/c1-2-30-22(29)15-6-9-21-20(12-15)27-23(28(21)13-18-5-3-4-10-26-18)31-14-16-11-17(25)7-8-19(16)24/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate?
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 500.39 g/mol, XLogP of 5.85, 7 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-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).