4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid

C28H25BrN2O7S2 — CID 68835559

About 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835559) has the molecular formula C28H25BrN2O7S2 and a molecular weight of 645.55 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68835559
• Molecular Formula: C28H25BrN2O7S2
• Molecular Weight: 645.55 g/mol
• Exact Mass: 644.03
• IUPAC Name: 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)c2)c1Br
• InChI: InChI=1S/C28H25BrN2O7S2/c29-24-25(38-16-23(32)33)27(28(34)35)39-26(24)18-7-3-8-20(15-18)30-19-11-13-31(14-12-19)40(36,37)22-10-4-6-17-5-1-2-9-21(17)22/h1-10,15,19,30H,11-14,16H2,(H,32,33)(H,34,35)
• InChIKey: WHTXECNCGCNRSV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.55
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid (CID 68835559) is 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)c2)c1Br.

What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is WHTXECNCGCNRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O7S2/c29-24-25(38-16-23(32)33)27(28(34)35)39-26(24)18-7-3-8-20(15-18)30-19-11-13-31(14-12-19)40(36,37)22-10-4-6-17-5-1-2-9-21(17)22/h1-10,15,19,30H,11-14,16H2,(H,32,33)(H,34,35).

What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?

4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 645.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).