N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H32N4O6S — CID 19309316

About N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309316) has the molecular formula C38H32N4O6S and a molecular weight of 672.76 g/mol. Its IUPAC name is N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309316
• Molecular Formula: C38H32N4O6S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.20
• IUPAC Name: N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)c1
• InChI: InChI=1S/C38H32N4O6S/c1-25-20-21-30(42(46)47)24-32(25)40-38(45)35(26-12-5-3-6-13-26)49-31-18-11-17-29(23-31)39-37(44)33(22-28-16-9-10-19-34(28)48-2)41-36(43)27-14-7-4-8-15-27/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b33-22+
• InChIKey: CLEFXCJIOKCIIJ-STKMKYKTSA-N
• XLogP: 7.79
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309316) is N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)c1.

What is the InChIKey of N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CLEFXCJIOKCIIJ-STKMKYKTSA-N. The full InChI is InChI=1S/C38H32N4O6S/c1-25-20-21-30(42(46)47)24-32(25)40-38(45)35(26-12-5-3-6-13-26)49-31-18-11-17-29(23-31)39-37(44)33(22-28-16-9-10-19-34(28)48-2)41-36(43)27-14-7-4-8-15-27/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b33-22+.

What are the key properties of N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 672.76 g/mol, XLogP of 7.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).