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

C23H19F3N2O2S — CID 70922369

IUPACethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1C
InChIInChI=1S/C23H19F3N2O2S/c1-3-30-22(29)21-27-19(13-28(21)2)18-9-5-7-15-12-17(31-20(15)18)11-14-6-4-8-16(10-14)23(24,25)26/h4-10,12-13H,3,11H2,1-2H3
InChIKeyPAFKMZSITGOATC-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.09
Rot. Bonds5

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

ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate (PubChem CID 70922369) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate
PubChem CID70922369
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Nameethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1C
InChIInChI=1S/C23H19F3N2O2S/c1-3-30-22(29)21-27-19(13-28(21)2)18-9-5-7-15-12-17(31-20(15)18)11-14-6-4-8-16(10-14)23(24,25)26/h4-10,12-13H,3,11H2,1-2H3
InChIKeyPAFKMZSITGOATC-UHFFFAOYSA-N
XLogP6.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate (CID 70922369) is ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate is CCOC(=O)c1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate?
The InChIKey is PAFKMZSITGOATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-3-30-22(29)21-27-19(13-28(21)2)18-9-5-7-15-12-17(31-20(15)18)11-14-6-4-8-16(10-14)23(24,25)26/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate?
ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate is sourced from PubChem (CID 70922369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).