4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid

C17H11BrN2O3S — CID 58295554

IUPAC4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1
InChIInChI=1S/C17H11BrN2O3S/c18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h1-9H,(H,20,21)(H,22,23)
InChIKeyYTLAPGUTWQWVJQ-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.52
Rot. Bonds4

About 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58295554) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58295554
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC Name4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1
InChIInChI=1S/C17H11BrN2O3S/c18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h1-9H,(H,20,21)(H,22,23)
InChIKeyYTLAPGUTWQWVJQ-UHFFFAOYSA-N
XLogP4.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-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 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (CID 58295554) is 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is YTLAPGUTWQWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h1-9H,(H,20,21)(H,22,23).
What are the key properties of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 403.26 g/mol, XLogP of 4.52, 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-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).