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

C20H21N2O3S- — CID 7030279

IUPAC3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
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)/p-1
InChIKeyQWQOJGSHENBCAF-UHFFFAOYSA-M
MW369.47 g/mol
LogP2.96
Rot. Bonds8

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

3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate (PubChem CID 7030279) has the molecular formula C20H21N2O3S- and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
PubChem CID7030279
Molecular FormulaC20H21N2O3S-
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
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)/p-1
InChIKeyQWQOJGSHENBCAF-UHFFFAOYSA-M
XLogP2.96
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613754
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995172

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate?
The IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate (CID 7030279) is 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate is Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)[O-])cc1C.
What is the InChIKey of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate?
The InChIKey is QWQOJGSHENBCAF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate?
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate has a molecular weight of 369.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 7030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).