N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C42H34N4O5S — CID 74017507

About N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 74017507) has the molecular formula C42H34N4O5S and a molecular weight of 706.82 g/mol. Its IUPAC name is N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 74017507
• Molecular Formula: C42H34N4O5S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.22
• IUPAC Name: N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)C(Sc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H34N4O5S/c1-28(47)43-32-17-19-33(20-18-32)45-42(50)39(30-13-7-3-8-14-30)52-36-24-21-34(22-25-36)44-41(49)37(46-40(48)31-15-9-4-10-16-31)27-35-23-26-38(51-35)29-11-5-2-6-12-29/h2-27,39H,1H3,(H,43,47)(H,44,49)(H,45,50)(H,46,48)
• InChIKey: FEVDLLFBSXCFJZ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 129.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
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-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 74017507) is N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is CC(=O)Nc1ccc(NC(=O)C(Sc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

What is the InChIKey of N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is FEVDLLFBSXCFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O5S/c1-28(47)43-32-17-19-33(20-18-32)45-42(50)39(30-13-7-3-8-14-30)52-36-24-21-34(22-25-36)44-41(49)37(46-40(48)31-15-9-4-10-16-31)27-35-23-26-38(51-35)29-11-5-2-6-12-29/h2-27,39H,1H3,(H,43,47)(H,44,49)(H,45,50)(H,46,48).

What are the key properties of N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 706.82 g/mol, XLogP of 8.79, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).