N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide

C17H17FN2O6S2 — CID 46821326

IUPACN-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17FN2O6S2/c18-12-3-4-15(20(22)23)16(8-12)26-10-17(21)19(9-14-2-1-6-27-14)13-5-7-28(24,25)11-13/h1-4,6,8,13H,5,7,9-11H2
InChIKeyVQIQRBXAUBEWMQ-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.39
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 46821326) has the molecular formula C17H17FN2O6S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID46821326
Molecular FormulaC17H17FN2O6S2
Molecular Weight428.46 g/mol
Exact Mass428.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17FN2O6S2/c18-12-3-4-15(20(22)23)16(8-12)26-10-17(21)19(9-14-2-1-6-27-14)13-5-7-28(24,25)11-13/h1-4,6,8,13H,5,7,9-11H2
InChIKeyVQIQRBXAUBEWMQ-UHFFFAOYSA-N
XLogP2.39
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.39
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

2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 43030995
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
CID 2638344
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 43030993
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 3366238

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide (CID 46821326) is N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide is O=C(COc1cc(F)ccc1[N+](=O)[O-])N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is VQIQRBXAUBEWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S2/c18-12-3-4-15(20(22)23)16(8-12)26-10-17(21)19(9-14-2-1-6-27-14)13-5-7-28(24,25)11-13/h1-4,6,8,13H,5,7,9-11H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 428.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46821326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).