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

C36H26Br2N4O7S2 — CID 158616690

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

4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 158616690) has the molecular formula C36H26Br2N4O7S2 and a molecular weight of 850.57 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 158616690
• Molecular Formula: C36H26Br2N4O7S2
• Molecular Weight: 850.57 g/mol
• Exact Mass: 847.96
• IUPAC Name: 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: COc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1
• InChI: InChI=1S/C18H13BrN2O4S.C18H13BrN2O3S/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;1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24);2-9H,1H3,(H,21,22)(H,23,24)
• InChIKey: HXMCNLADWBCSJB-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 167.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.57
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 158616690) is 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is COc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.

What is the InChIKey of 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?

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

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

4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 850.57 g/mol, XLogP of 9.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 158616690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).