N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C42H35N3O3S — CID 19311592

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

N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311592) has the molecular formula C42H35N3O3S and a molecular weight of 661.83 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311592
• Molecular Formula: C42H35N3O3S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.24
• IUPAC Name: N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)c2ccccc2)cc1C
• InChI: InChI=1S/C42H35N3O3S/c1-28-23-24-35(25-29(28)2)44-42(48)39(31-14-5-3-6-15-31)49-36-21-12-20-34(27-36)43-41(47)38(45-40(46)32-16-7-4-8-17-32)26-33-19-11-18-30-13-9-10-22-37(30)33/h3-27,39H,1-2H3,(H,43,47)(H,44,48)(H,45,46)/b38-26+
• InChIKey: VPXNVFAFEFKVGJ-DZTJYMNTSA-N
• XLogP: 9.34
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311592) is N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)c2ccccc2)cc1C.

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

The InChIKey is VPXNVFAFEFKVGJ-DZTJYMNTSA-N. The full InChI is InChI=1S/C42H35N3O3S/c1-28-23-24-35(25-29(28)2)44-42(48)39(31-14-5-3-6-15-31)49-36-21-12-20-34(27-36)43-41(47)38(45-40(46)32-16-7-4-8-17-32)26-33-19-11-18-30-13-9-10-22-37(30)33/h3-27,39H,1-2H3,(H,43,47)(H,44,48)(H,45,46)/b38-26+.

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

N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 661.83 g/mol, XLogP of 9.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).