[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C23H31N3O6S — CID 55449458

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55449458) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• PubChem CID: 55449458
• Molecular Formula: C23H31N3O6S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.19
• IUPAC Name: [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• SMILES: CC(=O)NCCc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)s1
• InChI: InChI=1S/C23H31N3O6S/c1-14-9-22(3,4)13-23(10-14)20(30)26(21(31)25-23)11-19(29)32-12-17(28)18-6-5-16(33-18)7-8-24-15(2)27/h5-6,14H,7-13H2,1-4H3,(H,24,27)(H,25,31)
• InChIKey: ZKDUAXJZFFBZME-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55449458) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC(=O)NCCc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)s1.

What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The InChIKey is ZKDUAXJZFFBZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-14-9-22(3,4)13-23(10-14)20(30)26(21(31)25-23)11-19(29)32-12-17(28)18-6-5-16(33-18)7-8-24-15(2)27/h5-6,14H,7-13H2,1-4H3,(H,24,27)(H,25,31).

What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 477.58 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 55449458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).