methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate

C40H34N4O3S — CID 25268616

About methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate

methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 25268616) has the molecular formula C40H34N4O3S and a molecular weight of 650.80 g/mol. Its IUPAC name is methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
• PubChem CID: 25268616
• Molecular Formula: C40H34N4O3S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.24
• IUPAC Name: methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
• SMILES: COC(=O)[C@@H]1/C(=C\Cc2ccccc2)S/C(=N\c2ccccc2)[C@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(OC)cc1
• InChI: InChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)42-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)48-39(40)41-31-19-11-5-12-20-31/h3-22,24-28,36H,23H2,1-2H3/b35-28+,41-39-/t36-,40+/m0/s1
• InChIKey: WLQJLJKZCMBQRK-LMFZNCIPSA-N
• XLogP: 8.47
• TPSA: 66.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?

The IUPAC name of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate (CID 25268616) is methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate.

What is the SMILES notation for methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?

The canonical SMILES for methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate is COC(=O)[C@@H]1/C(=C\Cc2ccccc2)S/C(=N\c2ccccc2)[C@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(OC)cc1.

What is the InChIKey of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?

The InChIKey is WLQJLJKZCMBQRK-LMFZNCIPSA-N. The full InChI is InChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)42-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)48-39(40)41-31-19-11-5-12-20-31/h3-22,24-28,36H,23H2,1-2H3/b35-28+,41-39-/t36-,40+/m0/s1.

What are the key properties of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?

methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 25268616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).