4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid

C29H31BrN4O7S — CID 68839168

About 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68839168) has the molecular formula C29H31BrN4O7S and a molecular weight of 659.56 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68839168
• Molecular Formula: C29H31BrN4O7S
• Molecular Weight: 659.56 g/mol
• Exact Mass: 658.11
• IUPAC Name: 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CCNC(=O)N(CC1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
• InChI: InChI=1S/C29H31BrN4O7S/c1-2-31-28(39)34(16-18-11-13-33(14-12-18)29(40)32-20-8-4-3-5-9-20)21-10-6-7-19(15-21)25-23(30)24(41-17-22(35)36)26(42-25)27(37)38/h3-10,15,18H,2,11-14,16-17H2,1H3,(H,31,39)(H,32,40)(H,35,36)(H,37,38)
• InChIKey: YPJIYSUBOXVDBD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68839168) is 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid is CCNC(=O)N(CC1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1.

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

The InChIKey is YPJIYSUBOXVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O7S/c1-2-31-28(39)34(16-18-11-13-33(14-12-18)29(40)32-20-8-4-3-5-9-20)21-10-6-7-19(15-21)25-23(30)24(41-17-22(35)36)26(42-25)27(37)38/h3-10,15,18H,2,11-14,16-17H2,1H3,(H,31,39)(H,32,40)(H,35,36)(H,37,38).

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

4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 659.56 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68839168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).