N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C35H27BrFN3O4S — CID 124653204

About N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 124653204) has the molecular formula C35H27BrFN3O4S and a molecular weight of 684.59 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 124653204
• Molecular Formula: C35H27BrFN3O4S
• Molecular Weight: 684.59 g/mol
• Exact Mass: 683.09
• IUPAC Name: N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: C[C@@H](Sc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Br)cc1F
• InChI: InChI=1S/C35H27BrFN3O4S/c1-22(33(41)39-30-18-12-25(36)20-29(30)37)45-28-16-13-26(14-17-28)38-35(43)31(40-34(42)24-10-6-3-7-11-24)21-27-15-19-32(44-27)23-8-4-2-5-9-23/h2-22H,1H3,(H,38,43)(H,39,41)(H,40,42)/b31-21-/t22-/m1/s1
• InChIKey: PPUSWOXUPAUCIW-NOUPSEPWSA-N
• XLogP: 8.38
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	8.38
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-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 124653204) is N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-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]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is C[C@@H](Sc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Br)cc1F.

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

The InChIKey is PPUSWOXUPAUCIW-NOUPSEPWSA-N. The full InChI is InChI=1S/C35H27BrFN3O4S/c1-22(33(41)39-30-18-12-25(36)20-29(30)37)45-28-16-13-26(14-17-28)38-35(43)31(40-34(42)24-10-6-3-7-11-24)21-27-15-19-32(44-27)23-8-4-2-5-9-23/h2-22H,1H3,(H,38,43)(H,39,41)(H,40,42)/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]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 684.59 g/mol, XLogP of 8.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124653204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).