ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

C23H24F4N2O4S — CID 46101656

IUPACethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2c(F)c(F)c(OC)c(F)c2F)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H24F4N2O4S/c1-4-32-10-6-9-29-16-8-7-13(22(30)33-5-2)11-15(16)28-23(29)34-12-14-17(24)19(26)21(31-3)20(27)18(14)25/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyUWLIFFJHIKCWSU-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.50
Rot. Bonds11

About ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101656) has the molecular formula C23H24F4N2O4S and a molecular weight of 500.51 g/mol. Its IUPAC name is ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101656
Molecular FormulaC23H24F4N2O4S
Molecular Weight500.51 g/mol
Exact Mass500.14
IUPAC Nameethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2c(F)c(F)c(OC)c(F)c2F)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H24F4N2O4S/c1-4-32-10-6-9-29-16-8-7-13(22(30)33-5-2)11-15(16)28-23(29)34-12-14-17(24)19(26)21(31-3)20(27)18(14)25/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyUWLIFFJHIKCWSU-UHFFFAOYSA-N
XLogP5.50
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101656) is ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOCCCn1c(SCc2c(F)c(F)c(OC)c(F)c2F)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is UWLIFFJHIKCWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O4S/c1-4-32-10-6-9-29-16-8-7-13(22(30)33-5-2)11-15(16)28-23(29)34-12-14-17(24)19(26)21(31-3)20(27)18(14)25/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxypropyl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).