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

C21H15F3N2O2S — CID 70922952

IUPAC1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid
SMILESCn1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1C(=O)O
InChIInChI=1S/C21H15F3N2O2S/c1-26-11-17(25-19(26)20(27)28)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)
InChIKeyVHRXJZXNTSGAFQ-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.61
Rot. Bonds4

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

1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid (PubChem CID 70922952) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid
PubChem CID70922952
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid
SMILESCn1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1C(=O)O
InChIInChI=1S/C21H15F3N2O2S/c1-26-11-17(25-19(26)20(27)28)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)
InChIKeyVHRXJZXNTSGAFQ-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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Related Compounds

3-Methyl-14-thia-6-aza-3-azoniapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2,4,7,9,11,15,17,19-nonaene;2,2,2-trifluoroacetate
CID 176435886
2-[1-[4-(1-Benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251518
4-[2-[[3-(Trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid
CID 67185102
N-(2-amino-2-oxoethyl)-1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxamide
CID 69920938
N-(2-amino-2-oxoethyl)-3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxamide
CID 69921213
3-Methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
CID 70922317
Ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate
CID 70922369
1,5-Dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
CID 70922392
3,5-Dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
CID 70922465
Methyl 3-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
CID 70922580
1-[2-[[3-(Trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
CID 70922645
3-(1-Benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 118416797

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid (CID 70922952) is 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid is Cn1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1C(=O)O.
What is the InChIKey of 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid?
The InChIKey is VHRXJZXNTSGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-26-11-17(25-19(26)20(27)28)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 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid?
1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-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 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid is sourced from PubChem (CID 70922952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).