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

C19H16BrFN2O3S — CID 143954518

IUPAC4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane
SMILESCC.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C17H10BrFN2O3S.C2H6/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;1-2/h1-8H,(H,21,22)(H,23,24);1-2H3
InChIKeyCUADVPUFUAQXHM-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.69
Rot. Bonds4

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

4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane (PubChem CID 143954518) has the molecular formula C19H16BrFN2O3S and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane
PubChem CID143954518
Molecular FormulaC19H16BrFN2O3S
Molecular Weight451.32 g/mol
Exact Mass450.00
IUPAC Name4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane
SMILESCC.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C17H10BrFN2O3S.C2H6/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;1-2/h1-8H,(H,21,22)(H,23,24);1-2H3
InChIKeyCUADVPUFUAQXHM-UHFFFAOYSA-N
XLogP5.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.69
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;ethane?
The IUPAC name of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane (CID 143954518) is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane?
The canonical SMILES for 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane is CC.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;ethane?
The InChIKey is CUADVPUFUAQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN2O3S.C2H6/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;1-2/h1-8H,(H,21,22)(H,23,24);1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane?
4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane has a molecular weight of 451.32 g/mol, XLogP of 5.69, 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;ethane is sourced from PubChem (CID 143954518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).