4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid

C26H24BrN3O9S — CID 68834773

About 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834773) has the molecular formula C26H24BrN3O9S and a molecular weight of 634.46 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68834773
• Molecular Formula: C26H24BrN3O9S
• Molecular Weight: 634.46 g/mol
• Exact Mass: 633.04
• IUPAC Name: 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(OC(C(=O)N(c3ccccc3)[N+](=O)[O-])C3CCNCC3)c2)c1Br
• InChI: InChI=1S/C26H24BrN3O9S/c27-20-22(38-14-19(31)32)24(26(34)35)40-23(20)16-5-4-8-18(13-16)39-21(15-9-11-28-12-10-15)25(33)29(30(36)37)17-6-2-1-3-7-17/h1-8,13,15,21,28H,9-12,14H2,(H,31,32)(H,34,35)
• InChIKey: LOZDVQBSBYGLIU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 168.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.46
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (CID 68834773) is 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(OC(C(=O)N(c3ccccc3)[N+](=O)[O-])C3CCNCC3)c2)c1Br.

What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?

The InChIKey is LOZDVQBSBYGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O9S/c27-20-22(38-14-19(31)32)24(26(34)35)40-23(20)16-5-4-8-18(13-16)39-21(15-9-11-28-12-10-15)25(33)29(30(36)37)17-6-2-1-3-7-17/h1-8,13,15,21,28H,9-12,14H2,(H,31,32)(H,34,35).

What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?

4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 634.46 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).