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

C17H15N3O6S — CID 8648371

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H15N3O6S/c21-16(11-26-15-7-4-9-18-17(15)20(22)23)19(13-5-2-1-3-6-13)14-8-10-27(24,25)12-14/h1-10,14H,11-12H2/t14-/m0/s1
InChIKeyVXKRNJFYJNKGJV-AWEZNQCLSA-N
MW389.39 g/mol
LogP1.71
Rot. Bonds6

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

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide (PubChem CID 8648371) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide
PubChem CID8648371
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H15N3O6S/c21-16(11-26-15-7-4-9-18-17(15)20(22)23)19(13-5-2-1-3-6-13)14-8-10-27(24,25)12-14/h1-10,14H,11-12H2/t14-/m0/s1
InChIKeyVXKRNJFYJNKGJV-AWEZNQCLSA-N
XLogP1.71
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
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-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8648835
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776111
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-phenoxyacetamide
CID 2910351
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643713
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
N-benzhydryl-N-methyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347080
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-2-methoxyacetamide
CID 18554253
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 7112646

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide (CID 8648371) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide is O=C(COc1cccnc1[N+](=O)[O-])N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide?
The InChIKey is VXKRNJFYJNKGJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15N3O6S/c21-16(11-26-15-7-4-9-18-17(15)20(22)23)19(13-5-2-1-3-6-13)14-8-10-27(24,25)12-14/h1-10,14H,11-12H2/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide has a molecular weight of 389.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-phenylacetamide is sourced from PubChem (CID 8648371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).