benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate

C28H33N3O4S — CID 67166600

About benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate

benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate (PubChem CID 67166600) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate
• PubChem CID: 67166600
• Molecular Formula: C28H33N3O4S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.22
• IUPAC Name: benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate
• SMILES: C=CCN1C(=O)C(CCSC)NC12CCN(C(=O)c1ccccc1C(=O)OCc1ccccc1)CC2
• InChI: InChI=1S/C28H33N3O4S/c1-3-16-31-26(33)24(13-19-36-2)29-28(31)14-17-30(18-15-28)25(32)22-11-7-8-12-23(22)27(34)35-20-21-9-5-4-6-10-21/h3-12,24,29H,1,13-20H2,2H3
• InChIKey: SCNQYXFRZPPJGW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate?

The IUPAC name of benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate (CID 67166600) is benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate.

What is the SMILES notation for benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate?

The canonical SMILES for benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate is C=CCN1C(=O)C(CCSC)NC12CCN(C(=O)c1ccccc1C(=O)OCc1ccccc1)CC2.

What is the InChIKey of benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate?

The InChIKey is SCNQYXFRZPPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-3-16-31-26(33)24(13-19-36-2)29-28(31)14-17-30(18-15-28)25(32)22-11-7-8-12-23(22)27(34)35-20-21-9-5-4-6-10-21/h3-12,24,29H,1,13-20H2,2H3.

What are the key properties of benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate?

benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate has a molecular weight of 507.66 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate is sourced from PubChem (CID 67166600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).