N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H31N3O3S — CID 19313694

About N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313694) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313694
• Molecular Formula: C36H31N3O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.21
• IUPAC Name: N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc4ccccc34)c2)cc1
• InChI: InChI=1S/C36H31N3O3S/c1-24-18-20-26(21-19-24)22-33(39-35(41)28-11-4-3-5-12-28)36(42)37-29-14-9-15-30(23-29)43-25(2)34(40)38-32-17-8-13-27-10-6-7-16-31(27)32/h3-23,25H,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-22+
• InChIKey: LGMKRCAFHZRZQY-STKMKYKTSA-N
• XLogP: 7.68
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	7.68
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)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19313694) is N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc4ccccc34)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LGMKRCAFHZRZQY-STKMKYKTSA-N. The full InChI is InChI=1S/C36H31N3O3S/c1-24-18-20-26(21-19-24)22-33(39-35(41)28-11-4-3-5-12-28)36(42)37-29-14-9-15-30(23-29)43-25(2)34(40)38-32-17-8-13-27-10-6-7-16-31(27)32/h3-23,25H,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-22+.

What are the key properties of N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 585.73 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).