3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid

C26H26N2O7S — CID 68833990

About 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid (PubChem CID 68833990) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
• PubChem CID: 68833990
• Molecular Formula: C26H26N2O7S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
• SMILES: Cc1c(-c2cccc(OC3CCN(C(=O)Nc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
• InChI: InChI=1S/C26H26N2O7S/c1-16-22(34-15-21(29)30)24(25(31)32)36-23(16)17-6-5-9-20(14-17)35-19-10-12-28(13-11-19)26(33)27-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15H2,1H3,(H,27,33)(H,29,30)(H,31,32)
• InChIKey: NSRBPIAADGUTDB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid (CID 68833990) is 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(OC3CCN(C(=O)Nc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O.

What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid?

The InChIKey is NSRBPIAADGUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-16-22(34-15-21(29)30)24(25(31)32)36-23(16)17-6-5-9-20(14-17)35-19-10-12-28(13-11-19)26(33)27-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15H2,1H3,(H,27,33)(H,29,30)(H,31,32).

What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).