N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C44H37N3O6S — CID 19307591

About N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19307591) has the molecular formula C44H37N3O6S and a molecular weight of 735.86 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19307591
• Molecular Formula: C44H37N3O6S
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.24
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C44H37N3O6S/c1-51-39-23-12-18-32(40(39)52-2)28-38(47-42(48)31-16-8-4-9-17-31)43(49)46-34-19-13-22-37(29-34)54-41(30-14-6-3-7-15-30)44(50)45-33-24-26-36(27-25-33)53-35-20-10-5-11-21-35/h3-29,41H,1-2H3,(H,45,50)(H,46,49)(H,47,48)/b38-28+
• InChIKey: RNDMTDSJPYENRO-HXPUERGNSA-N
• XLogP: 9.38
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19307591) is N-[(E)-1-(2,3-dimethoxyphenyl)-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-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)c2)c1OC.

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

The InChIKey is RNDMTDSJPYENRO-HXPUERGNSA-N. The full InChI is InChI=1S/C44H37N3O6S/c1-51-39-23-12-18-32(40(39)52-2)28-38(47-42(48)31-16-8-4-9-17-31)43(49)46-34-19-13-22-37(29-34)54-41(30-14-6-3-7-15-30)44(50)45-33-24-26-36(27-25-33)53-35-20-10-5-11-21-35/h3-29,41H,1-2H3,(H,45,50)(H,46,49)(H,47,48)/b38-28+.

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 735.86 g/mol, XLogP of 9.38, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).