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

C17H10BrFN2O3S — CID 58295525

IUPAC4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C17H10BrFN2O3S/c18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h1-8H,(H,21,22)(H,23,24)
InChIKeyGUXFUVAWGMUWDX-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.66
Rot. Bonds4

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

4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58295525) has the molecular formula C17H10BrFN2O3S and a molecular weight of 421.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58295525
Molecular FormulaC17H10BrFN2O3S
Molecular Weight421.25 g/mol
Exact Mass419.96
IUPAC Name4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C17H10BrFN2O3S/c18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h1-8H,(H,21,22)(H,23,24)
InChIKeyGUXFUVAWGMUWDX-UHFFFAOYSA-N
XLogP4.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58295525) is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is GUXFUVAWGMUWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN2O3S/c18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h1-8H,(H,21,22)(H,23,24).
What are the key properties of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 421.25 g/mol, XLogP of 4.66, 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-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).