2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid

C23H18F3N3O3S — CID 90643854

IUPAC2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESO=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)15-5-1-4-14(12-15)13-29-17-7-2-6-16(22(31)32)20(17)28-19(29)9-10-27-21(30)18-8-3-11-33-18/h1-8,11-12H,9-10,13H2,(H,27,30)(H,31,32)
InChIKeyHMUXJMNACRLQLH-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid

2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 90643854) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID90643854
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESO=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)15-5-1-4-14(12-15)13-29-17-7-2-6-16(22(31)32)20(17)28-19(29)9-10-27-21(30)18-8-3-11-33-18/h1-8,11-12H,9-10,13H2,(H,27,30)(H,31,32)
InChIKeyHMUXJMNACRLQLH-UHFFFAOYSA-N
XLogP4.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid (CID 90643854) is 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid is O=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1.
What is the InChIKey of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is HMUXJMNACRLQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c24-23(25,26)15-5-1-4-14(12-15)13-29-17-7-2-6-16(22(31)32)20(17)28-19(29)9-10-27-21(30)18-8-3-11-33-18/h1-8,11-12H,9-10,13H2,(H,27,30)(H,31,32).
What are the key properties of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid?
2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 473.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 90643854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).