(5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide

C31H24N4O2S2 — CID 97292847

About (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide

(5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide (PubChem CID 97292847) has the molecular formula C31H24N4O2S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
• PubChem CID: 97292847
• Molecular Formula: C31H24N4O2S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.13
• IUPAC Name: (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
• SMILES: Cc1ccc(N2N=C(C(=O)Nc3ccccc3)S[C@@]23S/C(=C/c2ccccc2)C(=O)N3c2ccccc2)cc1
• InChI: InChI=1S/C31H24N4O2S2/c1-22-17-19-26(20-18-22)35-31(39-29(33-35)28(36)32-24-13-7-3-8-14-24)34(25-15-9-4-10-16-25)30(37)27(38-31)21-23-11-5-2-6-12-23/h2-21H,1H3,(H,32,36)/b27-21+/t31-/m1/s1
• InChIKey: UBDGOAYNVHGOJR-JLQYGJBJSA-N
• XLogP: 6.93
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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 (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

The IUPAC name of (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide (CID 97292847) is (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide.

What is the SMILES notation for (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

The canonical SMILES for (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide is Cc1ccc(N2N=C(C(=O)Nc3ccccc3)S[C@@]23S/C(=C/c2ccccc2)C(=O)N3c2ccccc2)cc1.

What is the InChIKey of (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

The InChIKey is UBDGOAYNVHGOJR-JLQYGJBJSA-N. The full InChI is InChI=1S/C31H24N4O2S2/c1-22-17-19-26(20-18-22)35-31(39-29(33-35)28(36)32-24-13-7-3-8-14-24)34(25-15-9-4-10-16-25)30(37)27(38-31)21-23-11-5-2-6-12-23/h2-21H,1H3,(H,32,36)/b27-21+/t31-/m1/s1.

What are the key properties of (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

(5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide is sourced from PubChem (CID 97292847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).