[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C20H20N4O5S2 — CID 42984142

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 42984142) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
• PubChem CID: 42984142
• Molecular Formula: C20H20N4O5S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.09
• IUPAC Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
• SMILES: CC1(C)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)C1=O
• InChI: InChI=1S/C20H20N4O5S2/c1-20(2)18(27)23(19(28)21-20)10-17(26)29-11-16(25)24-13(15-6-4-8-31-15)9-12(22-24)14-5-3-7-30-14/h3-8,13H,9-11H2,1-2H3,(H,21,28)
• InChIKey: FBSHYFLLHCIEDQ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?

The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 42984142) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?

The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is CC1(C)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)C1=O.

What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?

The InChIKey is FBSHYFLLHCIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-20(2)18(27)23(19(28)21-20)10-17(26)29-11-16(25)24-13(15-6-4-8-31-15)9-12(22-24)14-5-3-7-30-14/h3-8,13H,9-11H2,1-2H3,(H,21,28).

What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 460.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 42984142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).