N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C36H29BrFN3O5S — CID 124653274

About N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124653274) has the molecular formula C36H29BrFN3O5S and a molecular weight of 714.61 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 124653274
• Molecular Formula: C36H29BrFN3O5S
• Molecular Weight: 714.61 g/mol
• Exact Mass: 713.10
• IUPAC Name: N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@H](C)C(=O)Nc3ccc(Br)cc3F)cc2)o1
• InChI: InChI=1S/C36H29BrFN3O5S/c1-22(34(42)40-30-18-12-24(37)20-29(30)38)47-27-16-13-25(14-17-27)39-36(44)31(41-35(43)23-8-4-3-5-9-23)21-26-15-19-33(46-26)28-10-6-7-11-32(28)45-2/h3-22H,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b31-21-/t22-/m1/s1
• InChIKey: XMJCNBDDWYDNQA-NOUPSEPWSA-N
• XLogP: 8.39
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.61
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 124653274) is N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@H](C)C(=O)Nc3ccc(Br)cc3F)cc2)o1.

What is the InChIKey of N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XMJCNBDDWYDNQA-NOUPSEPWSA-N. The full InChI is InChI=1S/C36H29BrFN3O5S/c1-22(34(42)40-30-18-12-24(37)20-29(30)38)47-27-16-13-25(14-17-27)39-36(44)31(41-35(43)23-8-4-3-5-9-23)21-26-15-19-33(46-26)28-10-6-7-11-32(28)45-2/h3-22H,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b31-21-/t22-/m1/s1.

What are the key properties of N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 714.61 g/mol, XLogP of 8.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124653274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).