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

C21H15F3N2O2S — CID 70922317

IUPAC3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIInChI=1S/C21H15F3N2O2S/c1-26-17(20(27)28)11-25-19(26)16-7-3-5-13-10-15(29-18(13)16)9-12-4-2-6-14(8-12)21(22,23)24/h2-8,10-11H,9H2,1H3,(H,27,28)
InChIKeyKBVQSNNPJQQPPY-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.61
Rot. Bonds4

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

3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (PubChem CID 70922317) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
PubChem CID70922317
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIInChI=1S/C21H15F3N2O2S/c1-26-17(20(27)28)11-25-19(26)16-7-3-5-13-10-15(29-18(13)16)9-12-4-2-6-14(8-12)21(22,23)24/h2-8,10-11H,9H2,1H3,(H,27,28)
InChIKeyKBVQSNNPJQQPPY-UHFFFAOYSA-N
XLogP5.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (CID 70922317) is 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12.
What is the InChIKey of 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The InChIKey is KBVQSNNPJQQPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-26-17(20(27)28)11-25-19(26)16-7-3-5-13-10-15(29-18(13)16)9-12-4-2-6-14(8-12)21(22,23)24/h2-8,10-11H,9H2,1H3,(H,27,28).
What are the key properties of 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70922317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).