N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C41H39N3O7S — CID 22190374

About N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190374) has the molecular formula C41H39N3O7S and a molecular weight of 717.84 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190374
• Molecular Formula: C41H39N3O7S
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.25
• IUPAC Name: N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C41H39N3O7S/c1-5-51-34-19-13-12-18-32(34)43-41(47)38(27-14-8-6-9-15-27)52-31-22-20-30(21-23-31)42-40(46)33(44-39(45)28-16-10-7-11-17-28)24-29-25-36(49-3)37(50-4)26-35(29)48-2/h6-26,38H,5H2,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b33-24-
• InChIKey: DZQPULPIVBUHEP-GIBOGKFOSA-N
• XLogP: 7.99
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190374) is N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is DZQPULPIVBUHEP-GIBOGKFOSA-N. The full InChI is InChI=1S/C41H39N3O7S/c1-5-51-34-19-13-12-18-32(34)43-41(47)38(27-14-8-6-9-15-27)52-31-22-20-30(21-23-31)42-40(46)33(44-39(45)28-16-10-7-11-17-28)24-29-25-36(49-3)37(50-4)26-35(29)48-2/h6-26,38H,5H2,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b33-24-.

What are the key properties of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 717.84 g/mol, XLogP of 7.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).