N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H39N3O4S — CID 19309886

About N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309886) has the molecular formula C41H39N3O4S and a molecular weight of 669.85 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309886
• Molecular Formula: C41H39N3O4S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.27
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2c(C)cccc2CC)c2ccccc2)c1
• InChI: InChI=1S/C41H39N3O4S/c1-4-29-22-14-16-28(3)37(29)44-41(47)38(30-17-8-6-9-18-30)49-34-24-15-23-33(27-34)42-40(46)35(43-39(45)31-19-10-7-11-20-31)26-32-21-12-13-25-36(32)48-5-2/h6-27,38H,4-5H2,1-3H3,(H,42,46)(H,43,45)(H,44,47)/b35-26+
• InChIKey: SIUWYLIGIVIQKE-MDAYZVFASA-N
• XLogP: 8.84
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	8.84
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-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309886) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2c(C)cccc2CC)c2ccccc2)c1.

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

The InChIKey is SIUWYLIGIVIQKE-MDAYZVFASA-N. The full InChI is InChI=1S/C41H39N3O4S/c1-4-29-22-14-16-28(3)37(29)44-41(47)38(30-17-8-6-9-18-30)49-34-24-15-23-33(27-34)42-40(46)35(43-39(45)31-19-10-7-11-20-31)26-32-21-12-13-25-36(32)48-5-2/h6-27,38H,4-5H2,1-3H3,(H,42,46)(H,43,45)(H,44,47)/b35-26+.

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 669.85 g/mol, XLogP of 8.84, 13 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-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).