N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H20N2O5S2 — CID 9288705

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOCCN(C(=O)CSc1cccc[n+]1[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O5S2/c1-21-8-7-15(12-5-9-23(19,20)11-12)13(17)10-22-14-4-2-3-6-16(14)18/h2-4,6,12H,5,7-11H2,1H3/t12-/m0/s1
InChIKeyOWCOMLVODGFXFR-LBPRGKRZSA-N
MW360.46 g/mol
LogP0.07
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 9288705) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID9288705
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOCCN(C(=O)CSc1cccc[n+]1[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O5S2/c1-21-8-7-15(12-5-9-23(19,20)11-12)13(17)10-22-14-4-2-3-6-16(14)18/h2-4,6,12H,5,7-11H2,1H3/t12-/m0/s1
InChIKeyOWCOMLVODGFXFR-LBPRGKRZSA-N
XLogP0.07
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.07
H-Bond Donors ≤ 50
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

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795593
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198159
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949711
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 9288705) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is COCCN(C(=O)CSc1cccc[n+]1[O-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is OWCOMLVODGFXFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-21-8-7-15(12-5-9-23(19,20)11-12)13(17)10-22-14-4-2-3-6-16(14)18/h2-4,6,12H,5,7-11H2,1H3/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 360.46 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 9288705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).