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

C40H30N4O5S — CID 19311594

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

N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311594) has the molecular formula C40H30N4O5S and a molecular weight of 678.77 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311594
• Molecular Formula: C40H30N4O5S
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.19
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H30N4O5S/c45-38(29-14-5-2-6-15-29)43-36(25-30-17-9-16-27-11-7-8-20-35(27)30)39(46)42-32-18-10-19-34(26-32)50-37(28-12-3-1-4-13-28)40(47)41-31-21-23-33(24-22-31)44(48)49/h1-26,37H,(H,41,47)(H,42,46)(H,43,45)/b36-25+
• InChIKey: MPJQFEGIVBOLEB-YRRMYEEHSA-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-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19311594) is N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1.

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

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

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

N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-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-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).