N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C38H35N3O3S — CID 19311398

About N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311398) has the molecular formula C38H35N3O3S and a molecular weight of 613.78 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311398
• Molecular Formula: C38H35N3O3S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C38H35N3O3S/c1-4-27-17-10-13-25(2)35(27)41-36(42)26(3)45-32-21-12-20-31(24-32)39-38(44)34(40-37(43)29-15-6-5-7-16-29)23-30-19-11-18-28-14-8-9-22-33(28)30/h5-24,26H,4H2,1-3H3,(H,39,44)(H,40,43)(H,41,42)/b34-23+
• InChIKey: MUARBRJNQFZUNM-PPFNPFNJSA-N
• XLogP: 8.24
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	8.24
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-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311398) is N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is CCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MUARBRJNQFZUNM-PPFNPFNJSA-N. The full InChI is InChI=1S/C38H35N3O3S/c1-4-27-17-10-13-25(2)35(27)41-36(42)26(3)45-32-21-12-20-31(24-32)39-38(44)34(40-37(43)29-15-6-5-7-16-29)23-30-19-11-18-28-14-8-9-22-33(28)30/h5-24,26H,4H2,1-3H3,(H,39,44)(H,40,43)(H,41,42)/b34-23+.

What are the key properties of N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 613.78 g/mol, XLogP of 8.24, 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-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).