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

C21H27N5O6S — CID 155398947

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)ON3C(=O)CCC3=O)cnc21
InChIInChI=1S/C21H27N5O6S/c1-21(2,33)11-15(27)25-24-14-6-3-5-13-20(14)22-12-16(23-13)31-10-4-7-19(30)32-26-17(28)8-9-18(26)29/h12,33H,3-11H2,1-2H3,(H,25,27)/b24-14-
InChIKeyACFJLLODINIXRC-OYKKKHCWSA-N
MW477.54 g/mol
LogP1.50
Rot. Bonds9

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

(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate (PubChem CID 155398947) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate
PubChem CID155398947
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)ON3C(=O)CCC3=O)cnc21
InChIInChI=1S/C21H27N5O6S/c1-21(2,33)11-15(27)25-24-14-6-3-5-13-20(14)22-12-16(23-13)31-10-4-7-19(30)32-26-17(28)8-9-18(26)29/h12,33H,3-11H2,1-2H3,(H,25,27)/b24-14-
InChIKeyACFJLLODINIXRC-OYKKKHCWSA-N
XLogP1.50
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate (CID 155398947) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate is CC(C)(S)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)ON3C(=O)CCC3=O)cnc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?
The InChIKey is ACFJLLODINIXRC-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-21(2,33)11-15(27)25-24-14-6-3-5-13-20(14)22-12-16(23-13)31-10-4-7-19(30)32-26-17(28)8-9-18(26)29/h12,33H,3-11H2,1-2H3,(H,25,27)/b24-14-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate has a molecular weight of 477.54 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate is sourced from PubChem (CID 155398947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).