3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

C20H22N2O3S — CID 2857161

IUPAC3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1C
InChIInChI=1S/C20H22N2O3S/c1-14-7-8-16(13-15(14)2)25-11-12-26-20-21-17-5-3-4-6-18(17)22(20)10-9-19(23)24/h3-8,13H,9-12H2,1-2H3,(H,23,24)
InChIKeyQWQOJGSHENBCAF-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.30
Rot. Bonds8

About 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (PubChem CID 2857161) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
PubChem CID2857161
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1C
InChIInChI=1S/C20H22N2O3S/c1-14-7-8-16(13-15(14)2)25-11-12-26-20-21-17-5-3-4-6-18(17)22(20)10-9-19(23)24/h3-8,13H,9-12H2,1-2H3,(H,23,24)
InChIKeyQWQOJGSHENBCAF-UHFFFAOYSA-N
XLogP4.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.30
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 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (CID 2857161) is 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1C.
What is the InChIKey of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is QWQOJGSHENBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-7-8-16(13-15(14)2)25-11-12-26-20-21-17-5-3-4-6-18(17)22(20)10-9-19(23)24/h3-8,13H,9-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 2857161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).