ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

C25H21N3O3S3 — CID 92947543

About ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (PubChem CID 92947543) has the molecular formula C25H21N3O3S3 and a molecular weight of 507.66 g/mol. Its IUPAC name is ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
• PubChem CID: 92947543
• Molecular Formula: C25H21N3O3S3
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.07
• IUPAC Name: ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)S/C(=C\c1cccs1)C(=O)N2c1ccccc1
• InChI: InChI=1S/C25H21N3O3S3/c1-3-31-24(30)22-26-28(19-13-11-17(2)12-14-19)25(34-22)27(18-8-5-4-6-9-18)23(29)21(33-25)16-20-10-7-15-32-20/h4-16H,3H2,1-2H3/b21-16-/t25-/m1/s1
• InChIKey: QHNGTAHKYRVPMI-RNEGFDSTSA-N
• XLogP: 5.92
• TPSA: 62.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The IUPAC name of ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (CID 92947543) is ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

What is the SMILES notation for ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The canonical SMILES for ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)S/C(=C\c1cccs1)C(=O)N2c1ccccc1.

What is the InChIKey of ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The InChIKey is QHNGTAHKYRVPMI-RNEGFDSTSA-N. The full InChI is InChI=1S/C25H21N3O3S3/c1-3-31-24(30)22-26-28(19-13-11-17(2)12-14-19)25(34-22)27(18-8-5-4-6-9-18)23(29)21(33-25)16-20-10-7-15-32-20/h4-16H,3H2,1-2H3/b21-16-/t25-/m1/s1.

What are the key properties of ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate has a molecular weight of 507.66 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is sourced from PubChem (CID 92947543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).