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

C19H19FN2O2S — CID 4683127

IUPACethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1F)n2CC
InChIInChI=1S/C19H19FN2O2S/c1-3-22-17-10-9-13(18(23)24-4-2)11-16(17)21-19(22)25-12-14-7-5-6-8-15(14)20/h5-11H,3-4,12H2,1-2H3
InChIKeyCXBUYOYBMAHQJV-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.66
Rot. Bonds6

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

ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 4683127) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID4683127
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Nameethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1F)n2CC
InChIInChI=1S/C19H19FN2O2S/c1-3-22-17-10-9-13(18(23)24-4-2)11-16(17)21-19(22)25-12-14-7-5-6-8-15(14)20/h5-11H,3-4,12H2,1-2H3
InChIKeyCXBUYOYBMAHQJV-UHFFFAOYSA-N
XLogP4.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]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

Related Compounds

ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
(2-fluorophenyl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990718
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
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 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845773
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845856
ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101586

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 4683127) is ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1F)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is CXBUYOYBMAHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-3-22-17-10-9-13(18(23)24-4-2)11-16(17)21-19(22)25-12-14-7-5-6-8-15(14)20/h5-11H,3-4,12H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 4683127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).