4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid

C29H30Br2N2O7S — CID 68838848

About 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid

4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 68838848) has the molecular formula C29H30Br2N2O7S and a molecular weight of 710.44 g/mol. Its IUPAC name is 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
• PubChem CID: 68838848
• Molecular Formula: C29H30Br2N2O7S
• Molecular Weight: 710.44 g/mol
• Exact Mass: 708.01
• IUPAC Name: 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
• SMILES: COC(Cc1cccc(Br)c1)NC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1)C1CCCCC1
• InChI: InChI=1S/C29H30Br2N2O7S/c1-39-22(14-17-7-5-9-19(30)13-17)32-29(38)33(20-10-3-2-4-11-20)21-12-6-8-18(15-21)26-24(31)25(40-16-23(34)35)27(41-26)28(36)37/h5-9,12-13,15,20,22H,2-4,10-11,14,16H2,1H3,(H,32,38)(H,34,35)(H,36,37)
• InChIKey: ZFSSLZUHBXOCRE-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.44
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The IUPAC name of 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 68838848) is 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid.

What is the SMILES notation for 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The canonical SMILES for 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid is COC(Cc1cccc(Br)c1)NC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1)C1CCCCC1.

What is the InChIKey of 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The InChIKey is ZFSSLZUHBXOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Br2N2O7S/c1-39-22(14-17-7-5-9-19(30)13-17)32-29(38)33(20-10-3-2-4-11-20)21-12-6-8-18(15-21)26-24(31)25(40-16-23(34)35)27(41-26)28(36)37/h5-9,12-13,15,20,22H,2-4,10-11,14,16H2,1H3,(H,32,38)(H,34,35)(H,36,37).

What are the key properties of 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?

4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 710.44 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68838848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).