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

C27H28ClN3O7S — CID 87593102

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

3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 87593102) has the molecular formula C27H28ClN3O7S and a molecular weight of 574.06 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 87593102
• Molecular Formula: C27H28ClN3O7S
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.13
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CON(C(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1)c1ccccc1
• InChI: InChI=1S/C27H28ClN3O7S/c1-37-31(19-8-3-2-4-9-19)26(34)22(16-10-12-29-13-11-16)30-18-7-5-6-17(14-18)24-21(28)23(38-15-20(32)33)25(39-24)27(35)36/h2-9,14,16,22,29-30H,10-13,15H2,1H3,(H,32,33)(H,35,36)
• InChIKey: BRCCPHDVOFROMX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (CID 87593102) is 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is CON(C(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1)c1ccccc1.

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

The InChIKey is BRCCPHDVOFROMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O7S/c1-37-31(19-8-3-2-4-9-19)26(34)22(16-10-12-29-13-11-16)30-18-7-5-6-17(14-18)24-21(28)23(38-15-20(32)33)25(39-24)27(35)36/h2-9,14,16,22,29-30H,10-13,15H2,1H3,(H,32,33)(H,35,36).

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

3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 574.06 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87593102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).