ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate

C25H27ClN4O4S — CID 66937360

IUPACethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3cc(SCCc4ccccc4)c(Cl)cc3n2COCCOC)c1
InChIInChI=1S/C25H27ClN4O4S/c1-3-34-24(31)19-15-27-30(16-19)25-28-21-14-23(35-12-9-18-7-5-4-6-8-18)20(26)13-22(21)29(25)17-33-11-10-32-2/h4-8,13-16H,3,9-12,17H2,1-2H3
InChIKeyXFSOHYOLRBGQGE-UHFFFAOYSA-N
MW515.04 g/mol
LogP5.01
Rot. Bonds12

About ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate (PubChem CID 66937360) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate
PubChem CID66937360
Molecular FormulaC25H27ClN4O4S
Molecular Weight515.04 g/mol
Exact Mass514.14
IUPAC Nameethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3cc(SCCc4ccccc4)c(Cl)cc3n2COCCOC)c1
InChIInChI=1S/C25H27ClN4O4S/c1-3-34-24(31)19-15-27-30(16-19)25-28-21-14-23(35-12-9-18-7-5-4-6-8-18)20(26)13-22(21)29(25)17-33-11-10-32-2/h4-8,13-16H,3,9-12,17H2,1-2H3
InChIKeyXFSOHYOLRBGQGE-UHFFFAOYSA-N
XLogP5.01
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.04
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate (CID 66937360) is ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3cc(SCCc4ccccc4)c(Cl)cc3n2COCCOC)c1.
What is the InChIKey of ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is XFSOHYOLRBGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-3-34-24(31)19-15-27-30(16-19)25-28-21-14-23(35-12-9-18-7-5-4-6-8-18)20(26)13-22(21)29(25)17-33-11-10-32-2/h4-8,13-16H,3,9-12,17H2,1-2H3.
What are the key properties of ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate?
ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 515.04 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-chloro-1-(2-methoxyethoxymethyl)-5-(2-phenylethylsulfanyl)benzimidazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 66937360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).