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

C43H35N3O5S — CID 22186596

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

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22186596) has the molecular formula C43H35N3O5S and a molecular weight of 705.84 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22186596
• Molecular Formula: C43H35N3O5S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.23
• IUPAC Name: N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C43H35N3O5S/c1-50-35-23-17-30(18-24-35)29-39(46-41(47)32-13-7-3-8-14-32)42(48)44-34-21-27-38(28-22-34)52-40(31-11-5-2-6-12-31)43(49)45-33-19-25-37(26-20-33)51-36-15-9-4-10-16-36/h2-29,40H,1H3,(H,44,48)(H,45,49)(H,46,47)/b39-29-
• InChIKey: MTEMHSYWTGEXAS-RGINJTCGSA-N
• XLogP: 9.37
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22186596) is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)cc2)cc1.

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

The InChIKey is MTEMHSYWTGEXAS-RGINJTCGSA-N. The full InChI is InChI=1S/C43H35N3O5S/c1-50-35-23-17-30(18-24-35)29-39(46-41(47)32-13-7-3-8-14-32)42(48)44-34-21-27-38(28-22-34)52-40(31-11-5-2-6-12-31)43(49)45-33-19-25-37(26-20-33)51-36-15-9-4-10-16-36/h2-29,40H,1H3,(H,44,48)(H,45,49)(H,46,47)/b39-29-.

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

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 705.84 g/mol, XLogP of 9.37, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).