(2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate

C22H15Cl2NO7S — CID 56591691

About (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate (PubChem CID 56591691) has the molecular formula C22H15Cl2NO7S and a molecular weight of 508.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate
• PubChem CID: 56591691
• Molecular Formula: C22H15Cl2NO7S
• Molecular Weight: 508.34 g/mol
• Exact Mass: 506.99
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate
• SMILES: CC(=O)Oc1c(Cl)cc2c(c1Cl)CC(=O)C(c1ccc(CC(=O)ON3C(=O)CCC3=O)s1)=C2
• InChI: InChI=1S/C22H15Cl2NO7S/c1-10(26)31-22-15(23)7-11-6-14(16(27)9-13(11)21(22)24)17-3-2-12(33-17)8-20(30)32-25-18(28)4-5-19(25)29/h2-3,6-7H,4-5,8-9H2,1H3
• InChIKey: BLJLVSDBFSZFKQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 107.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate (CID 56591691) is (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate is CC(=O)Oc1c(Cl)cc2c(c1Cl)CC(=O)C(c1ccc(CC(=O)ON3C(=O)CCC3=O)s1)=C2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate?

The InChIKey is BLJLVSDBFSZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO7S/c1-10(26)31-22-15(23)7-11-6-14(16(27)9-13(11)21(22)24)17-3-2-12(33-17)8-20(30)32-25-18(28)4-5-19(25)29/h2-3,6-7H,4-5,8-9H2,1H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate has a molecular weight of 508.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate is sourced from PubChem (CID 56591691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).