methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate

C24H23FN2O3S — CID 172762449

IUPACmethyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate
SMILESCCCCC(Oc1ccc2nc(-c3ccsc3)n(-c3ccc(F)cc3)c2c1)C(=O)OC
InChIInChI=1S/C24H23FN2O3S/c1-3-4-5-22(24(28)29-2)30-19-10-11-20-21(14-19)27(18-8-6-17(25)7-9-18)23(26-20)16-12-13-31-15-16/h6-15,22H,3-5H2,1-2H3
InChIKeyLWGGQUWVSYRKIY-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.00
Rot. Bonds8

About methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate

methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 172762449) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate
PubChem CID172762449
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate
SMILESCCCCC(Oc1ccc2nc(-c3ccsc3)n(-c3ccc(F)cc3)c2c1)C(=O)OC
InChIInChI=1S/C24H23FN2O3S/c1-3-4-5-22(24(28)29-2)30-19-10-11-20-21(14-19)27(18-8-6-17(25)7-9-18)23(26-20)16-12-13-31-15-16/h6-15,22H,3-5H2,1-2H3
InChIKeyLWGGQUWVSYRKIY-UHFFFAOYSA-N
XLogP6.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate (CID 172762449) is methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate is CCCCC(Oc1ccc2nc(-c3ccsc3)n(-c3ccc(F)cc3)c2c1)C(=O)OC.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is LWGGQUWVSYRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-3-4-5-22(24(28)29-2)30-19-10-11-20-21(14-19)27(18-8-6-17(25)7-9-18)23(26-20)16-12-13-31-15-16/h6-15,22H,3-5H2,1-2H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate?
methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 438.52 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 172762449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).