N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

C39H33N3O4S2 — CID 19300502

About N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300502) has the molecular formula C39H33N3O4S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19300502
• Molecular Formula: C39H33N3O4S2
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.19
• IUPAC Name: N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C39H33N3O4S2/c1-3-34(39(45)42-32-16-7-9-18-35(32)48-36-19-10-8-17-33(36)42)47-30-15-11-14-28(25-30)40-38(44)31(24-26-20-22-29(46-2)23-21-26)41-37(43)27-12-5-4-6-13-27/h4-25,34H,3H2,1-2H3,(H,40,44)(H,41,43)/b31-24+
• InChIKey: LBKCEGGGSAIQNP-QFMPWRQOSA-N
• XLogP: 8.81
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
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-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300502) is N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is LBKCEGGGSAIQNP-QFMPWRQOSA-N. The full InChI is InChI=1S/C39H33N3O4S2/c1-3-34(39(45)42-32-16-7-9-18-35(32)48-36-19-10-8-17-33(36)42)47-30-15-11-14-28(25-30)40-38(44)31(24-26-20-22-29(46-2)23-21-26)41-37(43)27-12-5-4-6-13-27/h4-25,34H,3H2,1-2H3,(H,40,44)(H,41,43)/b31-24+.

What are the key properties of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 671.84 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).