4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid

C21H15F3N2O3S — CID 137093530

IUPAC4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)c1sc(C)cc1NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3S/c1-11-10-16(26-19(27)14-4-2-3-5-15(14)21(22,23)24)18(30-11)17(25)12-6-8-13(9-7-12)20(28)29/h2-10,25H,1H3,(H,26,27)(H,28,29)/b25-17+
InChIKeyNIRZDWWIOPICRJ-KOEQRZSOSA-N
MW432.42 g/mol
LogP5.44
Rot. Bonds5

About 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid

4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid (PubChem CID 137093530) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid
PubChem CID137093530
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)c1sc(C)cc1NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3S/c1-11-10-16(26-19(27)14-4-2-3-5-15(14)21(22,23)24)18(30-11)17(25)12-6-8-13(9-7-12)20(28)29/h2-10,25H,1H3,(H,26,27)(H,28,29)/b25-17+
InChIKeyNIRZDWWIOPICRJ-KOEQRZSOSA-N
XLogP5.44
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzamido-2,5-dimethoxyphenyl)-2-(trifluoromethyl)benzamide
CID 16551146
4,5-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 16775676
N-(5-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 4813517
N-[3-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595403
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447
N-(5-acetamido-2-methylphenyl)-2-(trifluoromethyl)benzamide
CID 108796783
2-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 7899789
N-(2-methoxy-5-methylphenyl)-2-(trifluoromethyl)benzamide
CID 7778212
ethyl 3-chloro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56630518
N-[3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595402
N-(2,5-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 7958863

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid?
The IUPAC name of 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid (CID 137093530) is 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid?
The canonical SMILES for 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid is [H]/N=C(\c1ccc(C(=O)O)cc1)c1sc(C)cc1NC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid?
The InChIKey is NIRZDWWIOPICRJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c1-11-10-16(26-19(27)14-4-2-3-5-15(14)21(22,23)24)18(30-11)17(25)12-6-8-13(9-7-12)20(28)29/h2-10,25H,1H3,(H,26,27)(H,28,29)/b25-17+.
What are the key properties of 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid?
4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid has a molecular weight of 432.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid is sourced from PubChem (CID 137093530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).