N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide

C10H13NO3S — CID 12033166

IUPACN-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide
SMILESCOC(=O)CC(C)/[N+]([O-])=C/c1cccs1
InChIInChI=1S/C10H13NO3S/c1-8(6-10(12)14-2)11(13)7-9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/b11-7-
InChIKeyMXUVPYIODNVDPR-XFFZJAGNSA-N
MW227.28 g/mol
LogP1.63
Rot. Bonds4

About N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide

N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide (PubChem CID 12033166) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide.

Molecular Properties

Compound NameN-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide
PubChem CID12033166
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameN-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide
SMILESCOC(=O)CC(C)/[N+]([O-])=C/c1cccs1
InChIInChI=1S/C10H13NO3S/c1-8(6-10(12)14-2)11(13)7-9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/b11-7-
InChIKeyMXUVPYIODNVDPR-XFFZJAGNSA-N
XLogP1.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
CID 11107460
methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate
CID 82348614
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
CID 132557861
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 64630549
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide?
The IUPAC name of N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide (CID 12033166) is N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide.
What is the SMILES notation for N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide?
The canonical SMILES for N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide is COC(=O)CC(C)/[N+]([O-])=C/c1cccs1.
What is the InChIKey of N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide?
The InChIKey is MXUVPYIODNVDPR-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8(6-10(12)14-2)11(13)7-9-4-3-5-15-9/h3-5,7-8H,6H2,1-2H3/b11-7-.
What are the key properties of N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide?
N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide has a molecular weight of 227.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide is sourced from PubChem (CID 12033166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).