3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid

C19H12F3N3O2S — CID 118416797

IUPAC3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nc(-c2cccnc2)n1Cc1csc2ccccc12
InChIInChI=1S/C19H12F3N3O2S/c20-19(21,22)16-15(18(26)27)25(17(24-16)11-4-3-7-23-8-11)9-12-10-28-14-6-2-1-5-13(12)14/h1-8,10H,9H2,(H,26,27)
InChIKeyRRLGCPSCTKKPLF-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.93
Rot. Bonds4

About 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid

3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid (PubChem CID 118416797) has the molecular formula C19H12F3N3O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
PubChem CID118416797
Molecular FormulaC19H12F3N3O2S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nc(-c2cccnc2)n1Cc1csc2ccccc12
InChIInChI=1S/C19H12F3N3O2S/c20-19(21,22)16-15(18(26)27)25(17(24-16)11-4-3-7-23-8-11)9-12-10-28-14-6-2-1-5-13(12)14/h1-8,10H,9H2,(H,26,27)
InChIKeyRRLGCPSCTKKPLF-UHFFFAOYSA-N
XLogP4.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid (CID 118416797) is 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nc(-c2cccnc2)n1Cc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
The InChIKey is RRLGCPSCTKKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S/c20-19(21,22)16-15(18(26)27)25(17(24-16)11-4-3-7-23-8-11)9-12-10-28-14-6-2-1-5-13(12)14/h1-8,10H,9H2,(H,26,27).
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 118416797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).