4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide

C13H17NO5S — CID 13380749

IUPAC4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide
SMILESCCOC(=O)C(C(C)=O)C(/C(C)=[N+](/[O-])O)c1cccs1
InChIInChI=1S/C13H17NO5S/c1-4-19-13(16)12(9(3)15)11(8(2)14(17)18)10-6-5-7-20-10/h5-7,11-12H,4H2,1-3H3,(H,17,18)
InChIKeyATAYBPATSDNOOC-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.96
Rot. Bonds6

About 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide

4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide (PubChem CID 13380749) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide.

Molecular Properties

Compound Name4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide
PubChem CID13380749
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide
SMILESCCOC(=O)C(C(C)=O)C(/C(C)=[N+](/[O-])O)c1cccs1
InChIInChI=1S/C13H17NO5S/c1-4-19-13(16)12(9(3)15)11(8(2)14(17)18)10-6-5-7-20-10/h5-7,11-12H,4H2,1-3H3,(H,17,18)
InChIKeyATAYBPATSDNOOC-UHFFFAOYSA-N
XLogP1.96
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-thiophen-2-ylsulfanylbutanoate
CID 64661658
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate
CID 152756132
ethyl (2S)-2-piperidin-1-yl-2-thiophen-2-ylacetate
CID 97355402
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 2-(prop-2-ynylamino)-2-thiophen-2-ylacetate
CID 62365133
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate
CID 152756126
ethyl 2-(1-thiophen-2-ylbutylamino)butanoate
CID 64668989

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide?
The IUPAC name of 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide (CID 13380749) is 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide.
What is the SMILES notation for 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide?
The canonical SMILES for 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide is CCOC(=O)C(C(C)=O)C(/C(C)=[N+](/[O-])O)c1cccs1.
What is the InChIKey of 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide?
The InChIKey is ATAYBPATSDNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-19-13(16)12(9(3)15)11(8(2)14(17)18)10-6-5-7-20-10/h5-7,11-12H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide?
4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide has a molecular weight of 299.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide is sourced from PubChem (CID 13380749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).