3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid

C33H32N2O8S — CID 68835279

About 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835279) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68835279
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
• SMILES: Cc1c(-c2cccc(OC(C(=O)Nc3cccc(Oc4ccccc4)c3)C3CCNCC3)c2)sc(C(=O)O)c1OCC(=O)O
• InChI: InChI=1S/C33H32N2O8S/c1-20-28(41-19-27(36)37)31(33(39)40)44-30(20)22-7-5-11-25(17-22)43-29(21-13-15-34-16-14-21)32(38)35-23-8-6-12-26(18-23)42-24-9-3-2-4-10-24/h2-12,17-18,21,29,34H,13-16,19H2,1H3,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: KDYFMSUXTKNQOR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (CID 68835279) is 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(OC(C(=O)Nc3cccc(Oc4ccccc4)c3)C3CCNCC3)c2)sc(C(=O)O)c1OCC(=O)O.

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

The InChIKey is KDYFMSUXTKNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-20-28(41-19-27(36)37)31(33(39)40)44-30(20)22-7-5-11-25(17-22)43-29(21-13-15-34-16-14-21)32(38)35-23-8-6-12-26(18-23)42-24-9-3-2-4-10-24/h2-12,17-18,21,29,34H,13-16,19H2,1H3,(H,35,38)(H,36,37)(H,39,40).

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

3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 616.69 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).