tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate

C16H22N2O3S — CID 84602163

IUPACtert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
SMILESCOCCn1c(SCC(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-14(19)11-22-15-17-12-7-5-6-8-13(12)18(15)9-10-20-4/h5-8H,9-11H2,1-4H3
InChIKeyYBJMSVCJQMVJRK-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.12
Rot. Bonds6

About tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate

tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate (PubChem CID 84602163) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
PubChem CID84602163
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
SMILESCOCCn1c(SCC(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-14(19)11-22-15-17-12-7-5-6-8-13(12)18(15)9-10-20-4/h5-8H,9-11H2,1-4H3
InChIKeyYBJMSVCJQMVJRK-UHFFFAOYSA-N
XLogP3.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 4026208
N-benzhydryl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 42966797
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
CID 11154538
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16505827
N-(2-acetylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 7043408
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25340406
(2S)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7043417
1-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 16505786
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate (CID 84602163) is tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate is COCCn1c(SCC(=O)OC(C)(C)C)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate?
The InChIKey is YBJMSVCJQMVJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2,3)21-14(19)11-22-15-17-12-7-5-6-8-13(12)18(15)9-10-20-4/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate?
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate has a molecular weight of 322.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 84602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).