6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid

C23H21FN2O3S — CID 10173380

IUPAC6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2nc(-c3ccsc3)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H21FN2O3S/c24-17-5-7-18(8-6-17)26-21-14-19(29-12-3-1-2-4-22(27)28)9-10-20(21)25-23(26)16-11-13-30-15-16/h5-11,13-15H,1-4,12H2,(H,27,28)
InChIKeyARCSQRVLGKKYRZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.92
Rot. Bonds9

About 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid

6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid (PubChem CID 10173380) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid
PubChem CID10173380
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2nc(-c3ccsc3)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H21FN2O3S/c24-17-5-7-18(8-6-17)26-21-14-19(29-12-3-1-2-4-22(27)28)9-10-20(21)25-23(26)16-11-13-30-15-16/h5-11,13-15H,1-4,12H2,(H,27,28)
InChIKeyARCSQRVLGKKYRZ-UHFFFAOYSA-N
XLogP5.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid?
The IUPAC name of 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid (CID 10173380) is 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid?
The canonical SMILES for 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid is O=C(O)CCCCCOc1ccc2nc(-c3ccsc3)n(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid?
The InChIKey is ARCSQRVLGKKYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-17-5-7-18(8-6-17)26-21-14-19(29-12-3-1-2-4-22(27)28)9-10-20(21)25-23(26)16-11-13-30-15-16/h5-11,13-15H,1-4,12H2,(H,27,28).
What are the key properties of 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid?
6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-2-thiophen-3-ylbenzimidazol-5-yl]oxyhexanoic acid is sourced from PubChem (CID 10173380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).