(9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one

C31H31N3O4S — CID 155994153

About (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one

(9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one (PubChem CID 155994153) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one
• PubChem CID: 155994153
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one
• SMILES: O=C(CN1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C31H31N3O4S/c35-29(34-24-11-2-5-14-27(24)39-28-15-6-3-12-25(28)34)21-33-18-20-38-31(22-33)16-8-7-10-23-9-1-4-13-26(23)37-19-17-32-30(31)36/h1-9,11-15H,10,16-22H2,(H,32,36)/b8-7+
• InChIKey: CJUHIFYTPHKIOG-BQYQJAHWSA-N
• XLogP: 4.58
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

The IUPAC name of (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one (CID 155994153) is (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one.

What is the SMILES notation for (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

The canonical SMILES for (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one is O=C(CN1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

The InChIKey is CJUHIFYTPHKIOG-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H31N3O4S/c35-29(34-24-11-2-5-14-27(24)39-28-15-6-3-12-25(28)34)21-33-18-20-38-31(22-33)16-8-7-10-23-9-1-4-13-26(23)37-19-17-32-30(31)36/h1-9,11-15H,10,16-22H2,(H,32,36)/b8-7+.

What are the key properties of (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

(9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one has a molecular weight of 541.67 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one is sourced from PubChem (CID 155994153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).