6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole

C19H22N2O3S — CID 5169709

IUPAC6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc(OCCSc2nc3ccc(OCC)cc3[nH]2)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-22-14-5-7-15(8-6-14)24-11-12-25-19-20-17-10-9-16(23-4-2)13-18(17)21-19/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,21)
InChIKeyYLMBFYIXPXDLHZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.53
Rot. Bonds9

About 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole

6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole (PubChem CID 5169709) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
PubChem CID5169709
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc(OCCSc2nc3ccc(OCC)cc3[nH]2)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-22-14-5-7-15(8-6-14)24-11-12-25-19-20-17-10-9-16(23-4-2)13-18(17)21-19/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,21)
InChIKeyYLMBFYIXPXDLHZ-UHFFFAOYSA-N
XLogP4.53
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.53
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

6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
N,N-dimethyl-2-[(2-propylsulfanyl-3H-benzimidazol-5-yl)oxy]ethanamine
CID 70810022
6-methyl-2-(2-naphthalen-2-yloxyethylsulfanyl)-1H-benzimidazole
CID 18879551
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
CID 64820862
6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylhexan-2-amine
CID 64619413

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole (CID 5169709) is 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole is CCOc1ccc(OCCSc2nc3ccc(OCC)cc3[nH]2)cc1.
What is the InChIKey of 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is YLMBFYIXPXDLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-22-14-5-7-15(8-6-14)24-11-12-25-19-20-17-10-9-16(23-4-2)13-18(17)21-19/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,21).
What are the key properties of 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 358.46 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 5169709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).