N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C36H31N3O4S — CID 22188053

About N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188053) has the molecular formula C36H31N3O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22188053
• Molecular Formula: C36H31N3O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.20
• IUPAC Name: N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(C)c1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C36H31N3O4S/c1-24-11-9-12-25(2)32(24)39-36(42)33(26-13-5-3-6-14-26)44-30-20-18-28(19-21-30)37-35(41)31(23-29-17-10-22-43-29)38-34(40)27-15-7-4-8-16-27/h3-23,33H,1-2H3,(H,37,41)(H,38,40)(H,39,42)/b31-23-
• InChIKey: JDKSYNLXQULERM-SXBRIOAWSA-N
• XLogP: 7.78
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	7.78
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-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 22188053) is N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(C)c1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JDKSYNLXQULERM-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H31N3O4S/c1-24-11-9-12-25(2)32(24)39-36(42)33(26-13-5-3-6-14-26)44-30-20-18-28(19-21-30)37-35(41)31(23-29-17-10-22-43-29)38-34(40)27-15-7-4-8-16-27/h3-23,33H,1-2H3,(H,37,41)(H,38,40)(H,39,42)/b31-23-.

What are the key properties of N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 601.73 g/mol, XLogP of 7.78, 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-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).