3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid

C23H28N2O3S — CID 69319677

IUPAC3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCCCOc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)20(21(26)27)25-19-14-8-7-13-18(19)24-22(25)29-16-10-9-15-28-17-11-5-4-6-12-17/h4-8,11-14,20H,9-10,15-16H2,1-3H3,(H,26,27)
InChIKeyMAOUCDLKHSNHQY-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.66
Rot. Bonds9

About 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid

3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid (PubChem CID 69319677) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
PubChem CID69319677
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCCCOc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)20(21(26)27)25-19-14-8-7-13-18(19)24-22(25)29-16-10-9-15-28-17-11-5-4-6-12-17/h4-8,11-14,20H,9-10,15-16H2,1-3H3,(H,26,27)
InChIKeyMAOUCDLKHSNHQY-UHFFFAOYSA-N
XLogP5.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.66
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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Related Compounds

2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316559
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69318680
2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69315670
3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69319601
3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314076
3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314945
3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69470003
3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 46270284
(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 92727560
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
CID 2772502

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid (CID 69319677) is 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid is CC(C)(C)C(C(=O)O)n1c(SCCCCOc2ccccc2)nc2ccccc21.
What is the InChIKey of 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid?
The InChIKey is MAOUCDLKHSNHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-23(2,3)20(21(26)27)25-19-14-8-7-13-18(19)24-22(25)29-16-10-9-15-28-17-11-5-4-6-12-17/h4-8,11-14,20H,9-10,15-16H2,1-3H3,(H,26,27).
What are the key properties of 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid?
3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid has a molecular weight of 412.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 69319677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).