ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate

C17H17N3O3S — CID 20518166

IUPACethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(S(=O)Cc2ccccn2)nc2ccccc21
InChIInChI=1S/C17H17N3O3S/c1-2-23-16(21)11-20-15-9-4-3-8-14(15)19-17(20)24(22)12-13-7-5-6-10-18-13/h3-10H,2,11-12H2,1H3
InChIKeyOJXBHTJJNVGEGC-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate

ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate (PubChem CID 20518166) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate
PubChem CID20518166
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(S(=O)Cc2ccccn2)nc2ccccc21
InChIInChI=1S/C17H17N3O3S/c1-2-23-16(21)11-20-15-9-4-3-8-14(15)19-17(20)24(22)12-13-7-5-6-10-18-13/h3-10H,2,11-12H2,1H3
InChIKeyOJXBHTJJNVGEGC-UHFFFAOYSA-N
XLogP2.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 10376688
ethyl 2-(2-pyridin-3-ylbenzimidazol-1-yl)acetate
CID 16644397
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863
1-[2-(thieno[2,3-c]pyridin-7-ylmethylsulfinyl)benzimidazol-1-yl]propan-2-one
CID 54244016
ethyl 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 16998057
ethyl 2-(thieno[2,3-c]pyridin-7-ylmethylsulfinyl)benzimidazole-1-carboxylate
CID 14461496
2-[(4-methylphenyl)sulfinylmethyl]pyridine
CID 14545769
ethyl 2-[2-[1-(pyridine-4-carbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16965514
ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 13380693
ethyl 2-[2-(oxolan-2-yl)benzimidazol-1-yl]acetate
CID 17000123
ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40773738
ethyl 2-[2-[[(2-methylbenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17006923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate (CID 20518166) is ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(S(=O)Cc2ccccn2)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate?
The InChIKey is OJXBHTJJNVGEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-2-23-16(21)11-20-15-9-4-3-8-14(15)19-17(20)24(22)12-13-7-5-6-10-18-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate?
ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate has a molecular weight of 343.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(pyridin-2-ylmethylsulfinyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 20518166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).