4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid

C17H24N4O4S — CID 164929742

IUPAC4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NN=C1CCCc2nc(OCCCC(=O)O)cnc21
InChIInChI=1S/C17H24N4O4S/c1-17(2,26)9-13(22)21-20-12-6-3-5-11-16(12)18-10-14(19-11)25-8-4-7-15(23)24/h10,26H,3-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYJOLKCBOJIASRB-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.98
Rot. Bonds8

About 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid

4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid (PubChem CID 164929742) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
PubChem CID164929742
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NN=C1CCCc2nc(OCCCC(=O)O)cnc21
InChIInChI=1S/C17H24N4O4S/c1-17(2,26)9-13(22)21-20-12-6-3-5-11-16(12)18-10-14(19-11)25-8-4-7-15(23)24/h10,26H,3-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYJOLKCBOJIASRB-UHFFFAOYSA-N
XLogP1.98
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
The IUPAC name of 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid (CID 164929742) is 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid is CC(C)(S)CC(=O)NN=C1CCCc2nc(OCCCC(=O)O)cnc21.
What is the InChIKey of 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
The InChIKey is YJOLKCBOJIASRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-17(2,26)9-13(22)21-20-12-6-3-5-11-16(12)18-10-14(19-11)25-8-4-7-15(23)24/h10,26H,3-9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid has a molecular weight of 380.47 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid is sourced from PubChem (CID 164929742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).