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

C26H24FNO7S — CID 56591689

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1cc2c(cc1F)C=C(c1ccc(CCCCCC(=O)ON3C(=O)CCC3=O)s1)C(=O)C2
InChIInChI=1S/C26H24FNO7S/c1-15(29)34-22-14-17-13-21(30)19(11-16(17)12-20(22)27)23-8-7-18(36-23)5-3-2-4-6-26(33)35-28-24(31)9-10-25(28)32/h7-8,11-12,14H,2-6,9-10,13H2,1H3
InChIKeyHNFMZTQNSDTZIL-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.19
Rot. Bonds9

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

(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate (PubChem CID 56591689) has the molecular formula C26H24FNO7S and a molecular weight of 513.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate
PubChem CID56591689
Molecular FormulaC26H24FNO7S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1cc2c(cc1F)C=C(c1ccc(CCCCCC(=O)ON3C(=O)CCC3=O)s1)C(=O)C2
InChIInChI=1S/C26H24FNO7S/c1-15(29)34-22-14-17-13-21(30)19(11-16(17)12-20(22)27)23-8-7-18(36-23)5-3-2-4-6-26(33)35-28-24(31)9-10-25(28)32/h7-8,11-12,14H,2-6,9-10,13H2,1H3
InChIKeyHNFMZTQNSDTZIL-UHFFFAOYSA-N
XLogP4.19
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate (CID 56591689) is (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1cc2c(cc1F)C=C(c1ccc(CCCCCC(=O)ON3C(=O)CCC3=O)s1)C(=O)C2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate?
The InChIKey is HNFMZTQNSDTZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO7S/c1-15(29)34-22-14-17-13-21(30)19(11-16(17)12-20(22)27)23-8-7-18(36-23)5-3-2-4-6-26(33)35-28-24(31)9-10-25(28)32/h7-8,11-12,14H,2-6,9-10,13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate has a molecular weight of 513.54 g/mol, XLogP of 4.19, 9 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) 6-[5-(6-acetyloxy-7-fluoro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 56591689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).