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

C37H30N4O6S — CID 19309578

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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309578) has the molecular formula C37H30N4O6S and a molecular weight of 658.74 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309578
• Molecular Formula: C37H30N4O6S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.19
• IUPAC Name: N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3)c2)c1
• InChI: InChI=1S/C37H30N4O6S/c1-47-31-16-8-10-25(22-31)23-33(40-35(42)27-13-6-3-7-14-27)36(43)39-29-15-9-17-32(24-29)48-34(26-11-4-2-5-12-26)37(44)38-28-18-20-30(21-19-28)41(45)46/h2-24,34H,1H3,(H,38,44)(H,39,43)(H,40,42)/b33-23-
• InChIKey: CKQDEJDVJQBMKC-SNCSUOKWSA-N
• XLogP: 7.49
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	7.49
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-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309578) is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(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-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3)c2)c1.

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

The InChIKey is CKQDEJDVJQBMKC-SNCSUOKWSA-N. The full InChI is InChI=1S/C37H30N4O6S/c1-47-31-16-8-10-25(22-31)23-33(40-35(42)27-13-6-3-7-14-27)36(43)39-29-15-9-17-32(24-29)48-34(26-11-4-2-5-12-26)37(44)38-28-18-20-30(21-19-28)41(45)46/h2-24,34H,1H3,(H,38,44)(H,39,43)(H,40,42)/b33-23-.

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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 658.74 g/mol, XLogP of 7.49, 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-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).