6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid

C27H28N2O3S — CID 10115514

IUPAC6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
SMILESCc1ccc(-n2c(SCc3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)cc1
InChIInChI=1S/C27H28N2O3S/c1-20-11-13-22(14-12-20)29-25-18-23(32-17-7-3-6-10-26(30)31)15-16-24(25)28-27(29)33-19-21-8-4-2-5-9-21/h2,4-5,8-9,11-16,18H,3,6-7,10,17,19H2,1H3,(H,30,31)
InChIKeyBMZKPSBGGSFBPS-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.65
Rot. Bonds11

About 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid

6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid (PubChem CID 10115514) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
PubChem CID10115514
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
SMILESCc1ccc(-n2c(SCc3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)cc1
InChIInChI=1S/C27H28N2O3S/c1-20-11-13-22(14-12-20)29-25-18-23(32-17-7-3-6-10-26(30)31)15-16-24(25)28-27(29)33-19-21-8-4-2-5-9-21/h2,4-5,8-9,11-16,18H,3,6-7,10,17,19H2,1H3,(H,30,31)
InChIKeyBMZKPSBGGSFBPS-UHFFFAOYSA-N
XLogP6.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.65
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-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
The IUPAC name of 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid (CID 10115514) is 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
The canonical SMILES for 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid is Cc1ccc(-n2c(SCc3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)cc1.
What is the InChIKey of 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
The InChIKey is BMZKPSBGGSFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-20-11-13-22(14-12-20)29-25-18-23(32-17-7-3-6-10-26(30)31)15-16-24(25)28-27(29)33-19-21-8-4-2-5-9-21/h2,4-5,8-9,11-16,18H,3,6-7,10,17,19H2,1H3,(H,30,31).
What are the key properties of 6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
6-[2-benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid has a molecular weight of 460.60 g/mol, XLogP of 6.65, 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-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid is sourced from PubChem (CID 10115514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).