4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid

C26H25BrClN3O6S — CID 87593110

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

4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 87593110) has the molecular formula C26H25BrClN3O6S and a molecular weight of 622.93 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 87593110
• Molecular Formula: C26H25BrClN3O6S
• Molecular Weight: 622.93 g/mol
• Exact Mass: 621.03
• IUPAC Name: 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(Cl)c3ccccc3)C3CCNCC3)c2)c1Br
• InChI: InChI=1S/C26H25BrClN3O6S/c27-20-22(37-14-19(32)33)24(26(35)36)38-23(20)16-5-4-6-17(13-16)30-21(15-9-11-29-12-10-15)25(34)31(28)18-7-2-1-3-8-18/h1-8,13,15,21,29-30H,9-12,14H2,(H,32,33)(H,35,36)
• InChIKey: LNCADUBCUPEXBE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (CID 87593110) is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(Cl)c3ccccc3)C3CCNCC3)c2)c1Br.

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

The InChIKey is LNCADUBCUPEXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O6S/c27-20-22(37-14-19(32)33)24(26(35)36)38-23(20)16-5-4-6-17(13-16)30-21(15-9-11-29-12-10-15)25(34)31(28)18-7-2-1-3-8-18/h1-8,13,15,21,29-30H,9-12,14H2,(H,32,33)(H,35,36).

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

4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 622.93 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87593110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).