6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid

C26H26N2O3S — CID 10204023

IUPAC6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2nc(SCc3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C26H26N2O3S/c29-25(30)14-8-3-9-17-31-22-15-16-23-24(18-22)28(21-12-6-2-7-13-21)26(27-23)32-19-20-10-4-1-5-11-20/h1-2,4-7,10-13,15-16,18H,3,8-9,14,17,19H2,(H,29,30)
InChIKeyUIZVBMVZRHJBSO-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.34
Rot. Bonds11

About 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid

6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid (PubChem CID 10204023) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid
PubChem CID10204023
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1ccc2nc(SCc3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C26H26N2O3S/c29-25(30)14-8-3-9-17-31-22-15-16-23-24(18-22)28(21-12-6-2-7-13-21)26(27-23)32-19-20-10-4-1-5-11-20/h1-2,4-7,10-13,15-16,18H,3,8-9,14,17,19H2,(H,29,30)
InChIKeyUIZVBMVZRHJBSO-UHFFFAOYSA-N
XLogP6.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.34
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-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid?
The IUPAC name of 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid (CID 10204023) is 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid?
The canonical SMILES for 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid is O=C(O)CCCCCOc1ccc2nc(SCc3ccccc3)n(-c3ccccc3)c2c1.
What is the InChIKey of 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid?
The InChIKey is UIZVBMVZRHJBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-25(30)14-8-3-9-17-31-22-15-16-23-24(18-22)28(21-12-6-2-7-13-21)26(27-23)32-19-20-10-4-1-5-11-20/h1-2,4-7,10-13,15-16,18H,3,8-9,14,17,19H2,(H,29,30).
What are the key properties of 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid?
6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid has a molecular weight of 446.57 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoic acid is sourced from PubChem (CID 10204023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).