N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H14N2O3S — CID 2340488

IUPACN-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C14H14N2O3S/c1-19-12-6-4-5-11(9-12)15-13(17)10-20-14-7-2-3-8-16(14)18/h2-9H,10H2,1H3,(H,15,17)
InChIKeyIHZTXAGGTAYFRF-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.06
Rot. Bonds5

About N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2340488) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2340488
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C14H14N2O3S/c1-19-12-6-4-5-11(9-12)15-13(17)10-20-14-7-2-3-8-16(14)18/h2-9H,10H2,1H3,(H,15,17)
InChIKeyIHZTXAGGTAYFRF-UHFFFAOYSA-N
XLogP2.06
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(4-methoxy-2-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2839113
N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341255
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridylthio)acetamide
CID 2824712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2960665
N-(3-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 659569
N-(4-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
N-Benzo[1,3]dioxol-5-yl-2-(5-nitro-pyridin-2-ylsulfanyl)-acetamide
CID 1088770
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenoxyphenyl)acetamide
CID 2341783
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 2342380
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2454553
2-[Methanesulfonyl-(3-methoxy-phenyl)-amino]-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-acetamide
CID 3144121
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 3144151

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2340488) is N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is COc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is IHZTXAGGTAYFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-12-6-4-5-11(9-12)15-13(17)10-20-14-7-2-3-8-16(14)18/h2-9H,10H2,1H3,(H,15,17).
What are the key properties of N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 290.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2340488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).