N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C40H30N4O6S — CID 74017521

About N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 74017521) has the molecular formula C40H30N4O6S and a molecular weight of 694.77 g/mol. Its IUPAC name is N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 74017521
• Molecular Formula: C40H30N4O6S
• Molecular Weight: 694.77 g/mol
• Exact Mass: 694.19
• IUPAC Name: N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)C(=Cc1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H30N4O6S/c45-38(29-14-8-3-9-15-29)43-35(26-33-22-25-36(50-33)27-10-4-1-5-11-27)39(46)41-31-18-23-34(24-19-31)51-37(28-12-6-2-7-13-28)40(47)42-30-16-20-32(21-17-30)44(48)49/h1-26,37H,(H,41,46)(H,42,47)(H,43,45)
• InChIKey: QWGIYXBLCMVMOG-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 143.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	8.74
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-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 74017521) is N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)C(=Cc1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is QWGIYXBLCMVMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O6S/c45-38(29-14-8-3-9-15-29)43-35(26-33-22-25-36(50-33)27-10-4-1-5-11-27)39(46)41-31-18-23-34(24-19-31)51-37(28-12-6-2-7-13-28)40(47)42-30-16-20-32(21-17-30)44(48)49/h1-26,37H,(H,41,46)(H,42,47)(H,43,45).

What are the key properties of N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 694.77 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).