5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one

C31H40N4O4S2 — CID 22562862

About 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one

5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one (PubChem CID 22562862) has the molecular formula C31H40N4O4S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one
• PubChem CID: 22562862
• Molecular Formula: C31H40N4O4S2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.25
• IUPAC Name: 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one
• SMILES: CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(C(=O)Cc2cccs2)CC1
• InChI: InChI=1S/C31H40N4O4S2/c1-31(2)29(38)35(24-11-12-26-23(20-24)22-39-28(26)37)30(40)34(31)14-8-6-4-3-5-7-13-32-15-17-33(18-16-32)27(36)21-25-10-9-19-41-25/h9-12,19-20H,3-8,13-18,21-22H2,1-2H3
• InChIKey: NYXIJTQUOHMWJD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 73.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one?

The IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one (CID 22562862) is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one.

What is the SMILES notation for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one?

The canonical SMILES for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(C(=O)Cc2cccs2)CC1.

What is the InChIKey of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one?

The InChIKey is NYXIJTQUOHMWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4S2/c1-31(2)29(38)35(24-11-12-26-23(20-24)22-39-28(26)37)30(40)34(31)14-8-6-4-3-5-7-13-32-15-17-33(18-16-32)27(36)21-25-10-9-19-41-25/h9-12,19-20H,3-8,13-18,21-22H2,1-2H3.

What are the key properties of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one?

5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one has a molecular weight of 596.82 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one is sourced from PubChem (CID 22562862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).