N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

C18H17N3O6S — CID 8648835

IUPACN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H17N3O6S/c22-17(12-27-16-7-4-9-19-18(16)21(23)24)20(11-14-5-2-1-3-6-14)15-8-10-28(25,26)13-15/h1-10,15H,11-13H2/t15-/m0/s1
InChIKeyGYBCSXBGPIRTJR-HNNXBMFYSA-N
MW403.42 g/mol
LogP1.71
Rot. Bonds7

About N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 8648835) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
PubChem CID8648835
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H17N3O6S/c22-17(12-27-16-7-4-9-19-18(16)21(23)24)20(11-14-5-2-1-3-6-14)15-8-10-28(25,26)13-15/h1-10,15H,11-13H2/t15-/m0/s1
InChIKeyGYBCSXBGPIRTJR-HNNXBMFYSA-N
XLogP1.71
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide
CID 8648371
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643713
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647895
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886272
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019711
N-benzhydryl-N-methyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347080
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8649361
1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3300095

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (CID 8648835) is N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is O=C(COc1cccnc1[N+](=O)[O-])N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The InChIKey is GYBCSXBGPIRTJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c22-17(12-27-16-7-4-9-19-18(16)21(23)24)20(11-14-5-2-1-3-6-14)15-8-10-28(25,26)13-15/h1-10,15H,11-13H2/t15-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 403.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 8648835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).