(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate

C23H28FN3O6S — CID 138720499

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)N/N=C1\CCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)cc(F)c21
InChIInChI=1S/C23H28FN3O6S/c1-23(2,34)13-18(28)26-25-17-6-3-5-14-11-15(12-16(24)22(14)17)32-10-4-7-21(31)33-27-19(29)8-9-20(27)30/h11-12,34H,3-10,13H2,1-2H3,(H,26,28)/b25-17+
InChIKeyDBMBXRHVPONHPZ-KOEQRZSOSA-N
MW493.56 g/mol
LogP2.85
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate (PubChem CID 138720499) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
PubChem CID138720499
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)N/N=C1\CCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)cc(F)c21
InChIInChI=1S/C23H28FN3O6S/c1-23(2,34)13-18(28)26-25-17-6-3-5-14-11-15(12-16(24)22(14)17)32-10-4-7-21(31)33-27-19(29)8-9-20(27)30/h11-12,34H,3-10,13H2,1-2H3,(H,26,28)/b25-17+
InChIKeyDBMBXRHVPONHPZ-KOEQRZSOSA-N
XLogP2.85
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate (CID 138720499) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate is CC(C)(S)CC(=O)N/N=C1\CCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)cc(F)c21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
The InChIKey is DBMBXRHVPONHPZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-23(2,34)13-18(28)26-25-17-6-3-5-14-11-15(12-16(24)22(14)17)32-10-4-7-21(31)33-27-19(29)8-9-20(27)30/h11-12,34H,3-10,13H2,1-2H3,(H,26,28)/b25-17+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate has a molecular weight of 493.56 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate is sourced from PubChem (CID 138720499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).