tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate

C25H26N2O3S — CID 91046876

IUPACtert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)30-23(28)17-27-22-11-7-6-10-21(22)26-24(27)31-15-14-29-20-13-12-18-8-4-5-9-19(18)16-20/h4-13,16H,14-15,17H2,1-3H3
InChIKeyGFEGRBYVGISPHT-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate

tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate (PubChem CID 91046876) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
PubChem CID91046876
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)30-23(28)17-27-22-11-7-6-10-21(22)26-24(27)31-15-14-29-20-13-12-18-8-4-5-9-19(18)16-20/h4-13,16H,14-15,17H2,1-3H3
InChIKeyGFEGRBYVGISPHT-UHFFFAOYSA-N
XLogP5.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.70
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-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 160996724
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
CID 7030279
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate (CID 91046876) is tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate?
The InChIKey is GFEGRBYVGISPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-25(2,3)30-23(28)17-27-22-11-7-6-10-21(22)26-24(27)31-15-14-29-20-13-12-18-8-4-5-9-19(18)16-20/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate?
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate has a molecular weight of 434.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 91046876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).