2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C31H23N3O2S2 — CID 2815441

About 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 2815441) has the molecular formula C31H23N3O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 2815441
• Molecular Formula: C31H23N3O2S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SC(=Cc2ccccc2)C(=O)N3c2ccccc2)cc1
• InChI: InChI=1S/C31H23N3O2S2/c1-22-17-19-26(20-18-22)34-31(38-29(32-34)28(35)24-13-7-3-8-14-24)33(25-15-9-4-10-16-25)30(36)27(37-31)21-23-11-5-2-6-12-23/h2-21H,1H3
• InChIKey: CMARFFHKHSJSHH-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
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 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The IUPAC name of 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 2815441) is 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

What is the SMILES notation for 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The canonical SMILES for 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SC(=Cc2ccccc2)C(=O)N3c2ccccc2)cc1.

What is the InChIKey of 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The InChIKey is CMARFFHKHSJSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2S2/c1-22-17-19-26(20-18-22)34-31(38-29(32-34)28(35)24-13-7-3-8-14-24)33(25-15-9-4-10-16-25)30(36)27(37-31)21-23-11-5-2-6-12-23/h2-21H,1H3.

What are the key properties of 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 533.68 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyl-7-benzylidene-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 2815441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).