N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C43H35N3O4S — CID 19313351

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19313351) has the molecular formula C43H35N3O4S and a molecular weight of 689.84 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19313351
• Molecular Formula: C43H35N3O4S
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.23
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C43H35N3O4S/c1-30-14-11-12-19-33(30)28-39(46-41(47)32-17-7-3-8-18-32)42(48)45-35-20-13-23-38(29-35)51-40(31-15-5-2-6-16-31)43(49)44-34-24-26-37(27-25-34)50-36-21-9-4-10-22-36/h2-29,40H,1H3,(H,44,49)(H,45,48)(H,46,47)/b39-28-
• InChIKey: QSVGDRHXGIQYHK-WGSLGHPRSA-N
• XLogP: 9.67
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19313351) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is QSVGDRHXGIQYHK-WGSLGHPRSA-N. The full InChI is InChI=1S/C43H35N3O4S/c1-30-14-11-12-19-33(30)28-39(46-41(47)32-17-7-3-8-18-32)42(48)45-35-20-13-23-38(29-35)51-40(31-15-5-2-6-16-31)43(49)44-34-24-26-37(27-25-34)50-36-21-9-4-10-22-36/h2-29,40H,1H3,(H,44,49)(H,45,48)(H,46,47)/b39-28-.

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

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 689.84 g/mol, XLogP of 9.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).