propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate

C22H26N2O3S — CID 17028039

IUPACpropan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESCc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)c(C)c1
InChIInChI=1S/C22H26N2O3S/c1-15(2)27-21(25)14-24-19-8-6-5-7-18(19)23-22(24)28-12-11-26-20-10-9-16(3)13-17(20)4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeySTIFPEILZILGIV-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.78
Rot. Bonds8

About propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate

propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 17028039) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
PubChem CID17028039
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Namepropan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESCc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)c(C)c1
InChIInChI=1S/C22H26N2O3S/c1-15(2)27-21(25)14-24-19-8-6-5-7-18(19)23-22(24)28-12-11-26-20-10-9-16(3)13-17(20)4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeySTIFPEILZILGIV-UHFFFAOYSA-N
XLogP4.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.78
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-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027945
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-[1-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]sulfanylethanol
CID 3118647
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
CID 17027950
1-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
propan-2-yl 2-[2-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]acetate
CID 16978750
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
N-[1-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969352

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate (CID 17028039) is propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate is Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)c(C)c1.
What is the InChIKey of propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The InChIKey is STIFPEILZILGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)27-21(25)14-24-19-8-6-5-7-18(19)23-22(24)28-12-11-26-20-10-9-16(3)13-17(20)4/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 398.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 17028039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).