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

C26H24BrClN2O7S — CID 68834533

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

4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834533) has the molecular formula C26H24BrClN2O7S and a molecular weight of 623.91 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68834533
• Molecular Formula: C26H24BrClN2O7S
• Molecular Weight: 623.91 g/mol
• Exact Mass: 622.02
• IUPAC Name: 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(C(=O)Nc4ccccc4Cl)CC3)c2)c1Br
• InChI: InChI=1S/C26H24BrClN2O7S/c27-21-22(37-14-20(31)32)24(25(33)34)38-23(21)16-4-3-5-17(12-16)36-13-15-8-10-30(11-9-15)26(35)29-19-7-2-1-6-18(19)28/h1-7,12,15H,8-11,13-14H2,(H,29,35)(H,31,32)(H,33,34)
• InChIKey: ZVBAPKZPTKCJQT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 68834533) is 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(C(=O)Nc4ccccc4Cl)CC3)c2)c1Br.

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

The InChIKey is ZVBAPKZPTKCJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN2O7S/c27-21-22(37-14-20(31)32)24(25(33)34)38-23(21)16-4-3-5-17(12-16)36-13-15-8-10-30(11-9-15)26(35)29-19-7-2-1-6-18(19)28/h1-7,12,15H,8-11,13-14H2,(H,29,35)(H,31,32)(H,33,34).

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

4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 623.91 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).