N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H30N4O5S — CID 22188679

About N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188679) has the molecular formula C40H30N4O5S and a molecular weight of 678.77 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22188679
• Molecular Formula: C40H30N4O5S
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.19
• IUPAC Name: N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H30N4O5S/c45-38(30-13-5-2-6-14-30)43-36(26-27-18-22-32(23-19-27)44(48)49)39(46)41-31-20-24-33(25-21-31)50-37(29-11-3-1-4-12-29)40(47)42-35-17-9-15-28-10-7-8-16-34(28)35/h1-26,37H,(H,41,46)(H,42,47)(H,43,45)/b36-26-
• InChIKey: LFZXXWBMFYUTAR-QYVLQNAGSA-N
• XLogP: 8.63
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22188679) is N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

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

The InChIKey is LFZXXWBMFYUTAR-QYVLQNAGSA-N. The full InChI is InChI=1S/C40H30N4O5S/c45-38(30-13-5-2-6-14-30)43-36(26-27-18-22-32(23-19-27)44(48)49)39(46)41-31-20-24-33(25-21-31)50-37(29-11-3-1-4-12-29)40(47)42-35-17-9-15-28-10-7-8-16-34(28)35/h1-26,37H,(H,41,46)(H,42,47)(H,43,45)/b36-26-.

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

N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 678.77 g/mol, XLogP of 8.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).