ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate

C25H23N3O2S — CID 21104960

IUPACethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(SCc2ccccn2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-2-30-22(29)17-28-24(20-13-7-4-8-14-20)23(19-11-5-3-6-12-19)27-25(28)31-18-21-15-9-10-16-26-21/h3-16H,2,17-18H2,1H3
InChIKeyORHIKXHBRVEOHR-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.47
Rot. Bonds8

About ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate

ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate (PubChem CID 21104960) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate
PubChem CID21104960
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Nameethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(SCc2ccccn2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-2-30-22(29)17-28-24(20-13-7-4-8-14-20)23(19-11-5-3-6-12-19)27-25(28)31-18-21-15-9-10-16-26-21/h3-16H,2,17-18H2,1H3
InChIKeyORHIKXHBRVEOHR-UHFFFAOYSA-N
XLogP5.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate (CID 21104960) is ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate is CCOC(=O)Cn1c(SCc2ccccn2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate?
The InChIKey is ORHIKXHBRVEOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-30-22(29)17-28-24(20-13-7-4-8-14-20)23(19-11-5-3-6-12-19)27-25(28)31-18-21-15-9-10-16-26-21/h3-16H,2,17-18H2,1H3.
What are the key properties of ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate?
ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate has a molecular weight of 429.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-diphenyl-2-(pyridin-2-ylmethylsulfanyl)imidazol-1-yl]acetate is sourced from PubChem (CID 21104960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).