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

C22H17F3N2O2S — CID 70922465

IUPAC3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESCc1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n(C)c1C(=O)O
InChIInChI=1S/C22H17F3N2O2S/c1-12-18(21(28)29)27(2)20(26-12)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)
InChIKeySZNPFLKWDRTPKC-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.92
Rot. Bonds4

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

3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (PubChem CID 70922465) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
PubChem CID70922465
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Name3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESCc1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n(C)c1C(=O)O
InChIInChI=1S/C22H17F3N2O2S/c1-12-18(21(28)29)27(2)20(26-12)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)
InChIKeySZNPFLKWDRTPKC-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 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (CID 70922465) is 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is Cc1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The InChIKey is SZNPFLKWDRTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-12-18(21(28)29)27(2)20(26-12)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 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
3,5-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 3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70922465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).