N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H32N4O6S — CID 22187012

About N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187012) has the molecular formula C38H32N4O6S and a molecular weight of 672.76 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187012
• Molecular Formula: C38H32N4O6S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.20
• IUPAC Name: N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H32N4O6S/c1-25-22-30(42(46)47)18-21-33(25)40-38(45)35(27-11-5-3-6-12-27)49-32-19-16-29(17-20-32)39-37(44)34(24-26-10-9-15-31(23-26)48-2)41-36(43)28-13-7-4-8-14-28/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b34-24-
• InChIKey: AEOMILYGXNJMPU-BCJTWVECSA-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-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187012) is N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AEOMILYGXNJMPU-BCJTWVECSA-N. The full InChI is InChI=1S/C38H32N4O6S/c1-25-22-30(42(46)47)18-21-33(25)40-38(45)35(27-11-5-3-6-12-27)49-32-19-16-29(17-20-32)39-37(44)34(24-26-10-9-15-31(23-26)48-2)41-36(43)28-13-7-4-8-14-28/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b34-24-.

What are the key properties of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-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-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).