[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C17H18N2O5S — CID 16959181

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C17H18N2O5S/c1-12(17(21)18-13-7-3-4-8-14(13)23-2)24-16(20)11-25-15-9-5-6-10-19(15)22/h3-10,12H,11H2,1-2H3,(H,18,21)
InChIKeyQMHXMUPMSGZKEE-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.99
Rot. Bonds7

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 16959181) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID16959181
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C17H18N2O5S/c1-12(17(21)18-13-7-3-4-8-14(13)23-2)24-16(20)11-25-15-9-5-6-10-19(15)22/h3-10,12H,11H2,1-2H3,(H,18,21)
InChIKeyQMHXMUPMSGZKEE-UHFFFAOYSA-N
XLogP1.99
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 42974348
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42897910
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597294
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506121
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948060
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598388
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925115

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 16959181) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is COc1ccccc1NC(=O)C(C)OC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is QMHXMUPMSGZKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(17(21)18-13-7-3-4-8-14(13)23-2)24-16(20)11-25-15-9-5-6-10-19(15)22/h3-10,12H,11H2,1-2H3,(H,18,21).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 362.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 16959181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).