4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C26H22Cl2N4O2S2 — CID 58666354

About 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 58666354) has the molecular formula C26H22Cl2N4O2S2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 58666354
• Molecular Formula: C26H22Cl2N4O2S2
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.06
• IUPAC Name: 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CSc1ccc(CN2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)s1
• InChI: InChI=1S/C26H22Cl2N4O2S2/c1-30-25(34)32(20-10-18(27)9-19(28)11-20)24(33)26(30)15-31(13-21-7-8-23(35-2)36-21)14-22(26)17-5-3-16(12-29)4-6-17/h3-11,22H,13-15H2,1-2H3/t22-,26+/m0/s1
• InChIKey: CWHIRACOCUZUKO-BKMJKUGQSA-N
• XLogP: 6.09
• TPSA: 67.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 58666354) is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

What is the SMILES notation for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The canonical SMILES for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CSc1ccc(CN2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)s1.

What is the InChIKey of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The InChIKey is CWHIRACOCUZUKO-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2S2/c1-30-25(34)32(20-10-18(27)9-19(28)11-20)24(33)26(30)15-31(13-21-7-8-23(35-2)36-21)14-22(26)17-5-3-16(12-29)4-6-17/h3-11,22H,13-15H2,1-2H3/t22-,26+/m0/s1.

What are the key properties of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 557.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 58666354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).