2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid

C25H31N3O5S — CID 54243435

About 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid

2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid (PubChem CID 54243435) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
• PubChem CID: 54243435
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
• SMILES: CN1C(=O)N(CCCC(CC(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
• InChI: InChI=1S/C25H31N3O5S/c1-25(2)23(31)28(24(32)27(25)3)12-6-7-16(22(29)30)13-19(26-33)15-10-11-18-17-8-4-5-9-20(17)34-21(18)14-15/h10-11,14,16,19H,4-9,12-13H2,1-3H3,(H,29,30)
• InChIKey: QRPDFYYHFIUUNW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 107.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?

The IUPAC name of 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid (CID 54243435) is 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid.

What is the SMILES notation for 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?

The canonical SMILES for 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid is CN1C(=O)N(CCCC(CC(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C.

What is the InChIKey of 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?

The InChIKey is QRPDFYYHFIUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-25(2)23(31)28(24(32)27(25)3)12-6-7-16(22(29)30)13-19(26-33)15-10-11-18-17-8-4-5-9-20(17)34-21(18)14-15/h10-11,14,16,19H,4-9,12-13H2,1-3H3,(H,29,30).

What are the key properties of 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?

2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid has a molecular weight of 485.61 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-nitroso-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid is sourced from PubChem (CID 54243435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).