3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid

C29H31ClN2O7S — CID 68835388

About 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835388) has the molecular formula C29H31ClN2O7S and a molecular weight of 587.09 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68835388
• Molecular Formula: C29H31ClN2O7S
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.15
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid
• SMILES: Cc1ccc(N(C)C(=O)C(Oc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)C2CCNCC2)c(C)c1
• InChI: InChI=1S/C29H31ClN2O7S/c1-16-7-8-21(17(2)13-16)32(3)28(35)24(18-9-11-31-12-10-18)39-20-6-4-5-19(14-20)26-23(30)25(38-15-22(33)34)27(40-26)29(36)37/h4-8,13-14,18,24,31H,9-12,15H2,1-3H3,(H,33,34)(H,36,37)
• InChIKey: ISJWSOLHPOEISL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid (CID 68835388) is 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid is Cc1ccc(N(C)C(=O)C(Oc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)C2CCNCC2)c(C)c1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid?

The InChIKey is ISJWSOLHPOEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O7S/c1-16-7-8-21(17(2)13-16)32(3)28(35)24(18-9-11-31-12-10-18)39-20-6-4-5-19(14-20)26-23(30)25(38-15-22(33)34)27(40-26)29(36)37/h4-8,13-14,18,24,31H,9-12,15H2,1-3H3,(H,33,34)(H,36,37).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 587.09 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[2-oxo-1-piperidin-4-yl-2-(N,2,4-trimethylanilino)ethoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).