ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate

C20H21FN2O3S — CID 7845697

IUPACethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCCOc1ccc(F)cc1)n2CC
InChIInChI=1S/C20H21FN2O3S/c1-3-23-18-10-5-14(19(24)25-4-2)13-17(18)22-20(23)27-12-11-26-16-8-6-15(21)7-9-16/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyJJPUNCDQCDOSIN-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.54
Rot. Bonds8

About ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 7845697) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
PubChem CID7845697
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Nameethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCCOc1ccc(F)cc1)n2CC
InChIInChI=1S/C20H21FN2O3S/c1-3-23-18-10-5-14(19(24)25-4-2)13-17(18)22-20(23)27-12-11-26-16-8-6-15(21)7-9-16/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyJJPUNCDQCDOSIN-UHFFFAOYSA-N
XLogP4.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate (CID 7845697) is ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCCOc1ccc(F)cc1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is JJPUNCDQCDOSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-3-23-18-10-5-14(19(24)25-4-2)13-17(18)22-20(23)27-12-11-26-16-8-6-15(21)7-9-16/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 7845697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).