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

C37H33N3O4S — CID 19309661

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309661) has the molecular formula C37H33N3O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309661
• Molecular Formula: C37H33N3O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.22
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc3ccccc3c2)c1
• InChI: InChI=1S/C37H33N3O4S/c1-3-44-34-19-10-9-16-29(34)23-33(40-36(42)27-13-5-4-6-14-27)37(43)39-30-17-11-18-32(24-30)45-25(2)35(41)38-31-21-20-26-12-7-8-15-28(26)22-31/h4-25H,3H2,1-2H3,(H,38,41)(H,39,43)(H,40,42)/b33-23+
• InChIKey: JTCPVRHPCFUPJR-GZZLJNBRSA-N
• XLogP: 7.77
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	7.77
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-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309661) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc3ccccc3c2)c1.

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

The InChIKey is JTCPVRHPCFUPJR-GZZLJNBRSA-N. The full InChI is InChI=1S/C37H33N3O4S/c1-3-44-34-19-10-9-16-29(34)23-33(40-36(42)27-13-5-4-6-14-27)37(43)39-30-17-11-18-32(24-30)45-25(2)35(41)38-31-21-20-26-12-7-8-15-28(26)22-31/h4-25H,3H2,1-2H3,(H,38,41)(H,39,43)(H,40,42)/b33-23+.

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 615.76 g/mol, XLogP of 7.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).