ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate

C18H18N2O2S — CID 13457848

IUPACethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-3-22-17(21)16(13-9-5-4-6-10-13)23-18-19-14-11-7-8-12-15(14)20(18)2/h4-12,16H,3H2,1-2H3
InChIKeyLKTGSOVJNNXKNC-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate

ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate (PubChem CID 13457848) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
PubChem CID13457848
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-3-22-17(21)16(13-9-5-4-6-10-13)23-18-19-14-11-7-8-12-15(14)20(18)2/h4-12,16H,3H2,1-2H3
InChIKeyLKTGSOVJNNXKNC-UHFFFAOYSA-N
XLogP3.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 106676893
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
CID 9360454
(2R)-2-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 40809541
N-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 3998130
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
ethyl 2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetate
CID 177056525
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
CID 79474556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate (CID 13457848) is ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate is CCOC(=O)C(Sc1nc2ccccc2n1C)c1ccccc1.
What is the InChIKey of ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate?
The InChIKey is LKTGSOVJNNXKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-22-17(21)16(13-9-5-4-6-10-13)23-18-19-14-11-7-8-12-15(14)20(18)2/h4-12,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate?
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate has a molecular weight of 326.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 13457848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).