3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

C22H15BrN2O4S — CID 143568618

About 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 143568618) has the molecular formula C22H15BrN2O4S and a molecular weight of 483.34 g/mol. Its IUPAC name is 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
• PubChem CID: 143568618
• Molecular Formula: C22H15BrN2O4S
• Molecular Weight: 483.34 g/mol
• Exact Mass: 481.99
• IUPAC Name: 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
• SMILES: [H]/N=C/c1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1Br
• InChI: InChI=1S/C22H15BrN2O4S/c23-18-8-13(22(26)27)3-4-15(18)12-29-21-17(10-24)16(14-5-6-28-11-14)9-19(25-21)20-2-1-7-30-20/h1-11,24H,12H2,(H,26,27)/b24-10+
• InChIKey: SWNKATJRJQODPE-YSURURNPSA-N
• XLogP: 6.11
• TPSA: 96.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.34
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?

The IUPAC name of 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 143568618) is 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

What is the SMILES notation for 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?

The canonical SMILES for 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is [H]/N=C/c1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1Br.

What is the InChIKey of 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?

The InChIKey is SWNKATJRJQODPE-YSURURNPSA-N. The full InChI is InChI=1S/C22H15BrN2O4S/c23-18-8-13(22(26)27)3-4-15(18)12-29-21-17(10-24)16(14-5-6-28-11-14)9-19(25-21)20-2-1-7-30-20/h1-11,24H,12H2,(H,26,27)/b24-10+.

What are the key properties of 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?

3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 483.34 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 143568618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).