2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C23H18F3N3O3S — CID 90643856

IUPAC2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)16-6-3-14(4-7-16)13-29-18-8-5-15(22(31)32)12-17(18)28-20(29)9-10-27-21(30)19-2-1-11-33-19/h1-8,11-12H,9-10,13H2,(H,27,30)(H,31,32)
InChIKeyNKENNYJZMFTMAS-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 90643856) 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-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID90643856
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)16-6-3-14(4-7-16)13-29-18-8-5-15(22(31)32)12-17(18)28-20(29)9-10-27-21(30)19-2-1-11-33-19/h1-8,11-12H,9-10,13H2,(H,27,30)(H,31,32)
InChIKeyNKENNYJZMFTMAS-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

Analyze 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 90643856) is 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is NKENNYJZMFTMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-6-3-14(4-7-16)13-29-18-8-5-15(22(31)32)12-17(18)28-20(29)9-10-27-21(30)19-2-1-11-33-19/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-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-[2-(thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-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-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90643856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).