N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H31BrFN3O4S — CID 19309776

About N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309776) has the molecular formula C34H31BrFN3O4S and a molecular weight of 676.61 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309776
• Molecular Formula: C34H31BrFN3O4S
• Molecular Weight: 676.61 g/mol
• Exact Mass: 675.12
• IUPAC Name: N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(Br)cc2F)c1
• InChI: InChI=1S/C34H31BrFN3O4S/c1-3-31(34(42)38-28-18-17-24(35)20-27(28)36)44-26-15-10-14-25(21-26)37-33(41)29(39-32(40)22-11-6-5-7-12-22)19-23-13-8-9-16-30(23)43-4-2/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+
• InChIKey: BTURQDVSROJXAQ-VUTHCHCSSA-N
• XLogP: 7.91
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.61
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309776) is N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(Br)cc2F)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BTURQDVSROJXAQ-VUTHCHCSSA-N. The full InChI is InChI=1S/C34H31BrFN3O4S/c1-3-31(34(42)38-28-18-17-24(35)20-27(28)36)44-26-15-10-14-25(21-26)37-33(41)29(39-32(40)22-11-6-5-7-12-22)19-23-13-8-9-16-30(23)43-4-2/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+.

What are the key properties of N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 676.61 g/mol, XLogP of 7.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).