1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid

C22H17F3N2O2S — CID 70922392

IUPAC1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n1C
InChIInChI=1S/C22H17F3N2O2S/c1-12-18(21(28)29)26-20(27(12)2)17-8-4-6-14-11-16(30-19(14)17)10-13-5-3-7-15(9-13)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyPBDOSMFQNFIHHG-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.92
Rot. Bonds4

About 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid

1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (PubChem CID 70922392) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
PubChem CID70922392
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Name1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n1C
InChIInChI=1S/C22H17F3N2O2S/c1-12-18(21(28)29)26-20(27(12)2)17-8-4-6-14-11-16(30-19(14)17)10-13-5-3-7-15(9-13)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyPBDOSMFQNFIHHG-UHFFFAOYSA-N
XLogP5.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The IUPAC name of 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (CID 70922392) is 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is Cc1c(C(=O)O)nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n1C.
What is the InChIKey of 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The InChIKey is PBDOSMFQNFIHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-12-18(21(28)29)26-20(27(12)2)17-8-4-6-14-11-16(30-19(14)17)10-13-5-3-7-15(9-13)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29).
What are the key properties of 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid has a molecular weight of 430.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70922392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).