4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid

C18H10BrF3N2O3S — CID 58295381

IUPAC4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H10BrF3N2O3S/c19-11-4-1-9(2-5-11)12-8-28-16(14(12)17(26)27)24-15(25)10-3-6-13(23-7-10)18(20,21)22/h1-8H,(H,24,25)(H,26,27)
InChIKeyORFQCIPSEUQEQO-UHFFFAOYSA-N
MW471.25 g/mol
LogP5.54
Rot. Bonds4

About 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 58295381) has the molecular formula C18H10BrF3N2O3S and a molecular weight of 471.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID58295381
Molecular FormulaC18H10BrF3N2O3S
Molecular Weight471.25 g/mol
Exact Mass469.95
IUPAC Name4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H10BrF3N2O3S/c19-11-4-1-9(2-5-11)12-8-28-16(14(12)17(26)27)24-15(25)10-3-6-13(23-7-10)18(20,21)22/h1-8H,(H,24,25)(H,26,27)
InChIKeyORFQCIPSEUQEQO-UHFFFAOYSA-N
XLogP5.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.25
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid (CID 58295381) is 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is ORFQCIPSEUQEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3N2O3S/c19-11-4-1-9(2-5-11)12-8-28-16(14(12)17(26)27)24-15(25)10-3-6-13(23-7-10)18(20,21)22/h1-8H,(H,24,25)(H,26,27).
What are the key properties of 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 471.25 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).