4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid

C89H63Br3Cl2FN10O17S5+ — CID 158357260

About 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 158357260) has the molecular formula C89H63Br3Cl2FN10O17S5+ and a molecular weight of 2034.49 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 158357260
• Molecular Formula: C89H63Br3Cl2FN10O17S5+
• Molecular Weight: 2034.49 g/mol
• Exact Mass: 2028.99
• IUPAC Name: 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: COc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.COc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)n1.C[n+]1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
• InChI: InChI=1S/C18H13BrN2O4S.C18H13BrN2O3S.C18H13ClN2O4S.C18H13ClN2O3S.C17H10BrFN2O3S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;1-21-8-6-12(7-9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-2-4-13(19)5-3-11;1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11;18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h2-9H,1H3,(H,21,22)(H,23,24);2-10H,1H3,(H-,20,22,23,24);2-9H,1H3,(H,21,22)(H,23,24);2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)/p+1
• InChIKey: GTALWMURUCLMHW-UHFFFAOYSA-O
• XLogP: 22.29
• TPSA: 405.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.49
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 158357260) is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-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;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is COc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.COc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)n1.C[n+]1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.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;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is GTALWMURUCLMHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13BrN2O4S.C18H13BrN2O3S.C18H13ClN2O4S.C18H13ClN2O3S.C17H10BrFN2O3S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;1-21-8-6-12(7-9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-2-4-13(19)5-3-11;1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11;18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h2-9H,1H3,(H,21,22)(H,23,24);2-10H,1H3,(H-,20,22,23,24);2-9H,1H3,(H,21,22)(H,23,24);2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)/p+1.

What are the key properties of 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?

4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2034.49 g/mol, XLogP of 22.29, 22 rotatable bonds, 10 hydrogen bond donors, and 21 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;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 158357260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).