N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H39N3O4S — CID 22187427

About N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187427) has the molecular formula C41H39N3O4S and a molecular weight of 669.85 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187427
• Molecular Formula: C41H39N3O4S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.27
• IUPAC Name: N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3c(C)cccc3CC)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C41H39N3O4S/c1-4-30-18-12-13-28(3)37(30)44-41(47)38(31-14-8-6-9-15-31)49-35-25-21-33(22-26-35)42-40(46)36(43-39(45)32-16-10-7-11-17-32)27-29-19-23-34(24-20-29)48-5-2/h6-27,38H,4-5H2,1-3H3,(H,42,46)(H,43,45)(H,44,47)/b36-27-
• InChIKey: ZQJCICSPJHSDBV-RLANJUCJSA-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-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187427) is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3c(C)cccc3CC)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZQJCICSPJHSDBV-RLANJUCJSA-N. The full InChI is InChI=1S/C41H39N3O4S/c1-4-30-18-12-13-28(3)37(30)44-41(47)38(31-14-8-6-9-15-31)49-35-25-21-33(22-26-35)42-40(46)36(43-39(45)32-16-10-7-11-17-32)27-29-19-23-34(24-20-29)48-5-2/h6-27,38H,4-5H2,1-3H3,(H,42,46)(H,43,45)(H,44,47)/b36-27-.

What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[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-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).