ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate

C22H17F3N2O2S — CID 70922437

IUPACethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1
InChIInChI=1S/C22H17F3N2O2S/c1-2-29-21(28)18-12-27(13-26-18)19-8-4-6-15-11-17(30-20(15)19)10-14-5-3-7-16(9-14)22(23,24)25/h3-9,11-13H,2,10H2,1H3
InChIKeyGNTNYOUZQPZTSD-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.87
Rot. Bonds5

About ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate

ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate (PubChem CID 70922437) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
PubChem CID70922437
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Nameethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1
InChIInChI=1S/C22H17F3N2O2S/c1-2-29-21(28)18-12-27(13-26-18)19-8-4-6-15-11-17(30-20(15)19)10-14-5-3-7-16(9-14)22(23,24)25/h3-9,11-13H,2,10H2,1H3
InChIKeyGNTNYOUZQPZTSD-UHFFFAOYSA-N
XLogP5.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate (CID 70922437) is ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1.
What is the InChIKey of ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate?
The InChIKey is GNTNYOUZQPZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-2-29-21(28)18-12-27(13-26-18)19-8-4-6-15-11-17(30-20(15)19)10-14-5-3-7-16(9-14)22(23,24)25/h3-9,11-13H,2,10H2,1H3.
What are the key properties of ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate?
ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate is sourced from PubChem (CID 70922437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).