4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid

C17H9ClF3N3O3S — CID 67225295

IUPAC4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H9ClF3N3O3S/c18-10-3-1-8(2-4-10)11-7-28-14(12(11)15(26)27)24-13(25)9-5-22-16(23-6-9)17(19,20)21/h1-7H,(H,24,25)(H,26,27)
InChIKeyKOAZJTCRGJUHPH-UHFFFAOYSA-N
MW427.79 g/mol
LogP4.83
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 67225295) has the molecular formula C17H9ClF3N3O3S and a molecular weight of 427.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID67225295
Molecular FormulaC17H9ClF3N3O3S
Molecular Weight427.79 g/mol
Exact Mass427.00
IUPAC Name4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H9ClF3N3O3S/c18-10-3-1-8(2-4-10)11-7-28-14(12(11)15(26)27)24-13(25)9-5-22-16(23-6-9)17(19,20)21/h1-7H,(H,24,25)(H,26,27)
InChIKeyKOAZJTCRGJUHPH-UHFFFAOYSA-N
XLogP4.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 89458366
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58295516
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid (CID 67225295) is 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is KOAZJTCRGJUHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O3S/c18-10-3-1-8(2-4-10)11-7-28-14(12(11)15(26)27)24-13(25)9-5-22-16(23-6-9)17(19,20)21/h1-7H,(H,24,25)(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 427.79 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 67225295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).