ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

C25H23FN2O3S — CID 46101713

IUPACethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC)c(F)c1)n2Cc1ccccc1
InChIInChI=1S/C25H23FN2O3S/c1-3-31-24(29)19-10-11-22-21(14-19)27-25(28(22)15-17-7-5-4-6-8-17)32-16-18-9-12-23(30-2)20(26)13-18/h4-14H,3,15-16H2,1-2H3
InChIKeyXUJULYBCXXTWHS-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.70
Rot. Bonds8

About ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101713) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101713
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Nameethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC)c(F)c1)n2Cc1ccccc1
InChIInChI=1S/C25H23FN2O3S/c1-3-31-24(29)19-10-11-22-21(14-19)27-25(28(22)15-17-7-5-4-6-8-17)32-16-18-9-12-23(30-2)20(26)13-18/h4-14H,3,15-16H2,1-2H3
InChIKeyXUJULYBCXXTWHS-UHFFFAOYSA-N
XLogP5.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101713) is ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC)c(F)c1)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is XUJULYBCXXTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-3-31-24(29)19-10-11-22-21(14-19)27-25(28(22)15-17-7-5-4-6-8-17)32-16-18-9-12-23(30-2)20(26)13-18/h4-14H,3,15-16H2,1-2H3.
What are the key properties of ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).