3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid

C33H32N2O8S — CID 68835271

About 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835271) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68835271
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
• SMILES: Cc1c(-c2cccc(OCC3CCN(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
• InChI: InChI=1S/C33H32N2O8S/c1-21-29(42-20-28(36)37)31(32(38)39)44-30(21)23-7-5-11-26(17-23)41-19-22-13-15-35(16-14-22)33(40)34-24-8-6-12-27(18-24)43-25-9-3-2-4-10-25/h2-12,17-18,22H,13-16,19-20H2,1H3,(H,34,40)(H,36,37)(H,38,39)
• InChIKey: GMKPKYIZEAQJCW-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 68835271) is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(OCC3CCN(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c2)sc(C(=O)O)c1OCC(=O)O.

What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?

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

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

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 616.69 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).