2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C17H17BrFNO4S2 — CID 43030995

IUPAC2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(COc1ccc(F)cc1Br)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17BrFNO4S2/c18-15-8-12(19)3-4-16(15)24-10-17(21)20(9-14-2-1-6-25-14)13-5-7-26(22,23)11-13/h1-4,6,8,13H,5,7,9-11H2
InChIKeyZYLVICVSYFQOLC-UHFFFAOYSA-N
MW462.36 g/mol
LogP3.24
Rot. Bonds6

About 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 43030995) has the molecular formula C17H17BrFNO4S2 and a molecular weight of 462.36 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID43030995
Molecular FormulaC17H17BrFNO4S2
Molecular Weight462.36 g/mol
Exact Mass460.98
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(COc1ccc(F)cc1Br)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17BrFNO4S2/c18-15-8-12(19)3-4-16(15)24-10-17(21)20(9-14-2-1-6-25-14)13-5-7-26(22,23)11-13/h1-4,6,8,13H,5,7,9-11H2
InChIKeyZYLVICVSYFQOLC-UHFFFAOYSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
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
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46622130
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
CID 60825836

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 43030995) is 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(COc1ccc(F)cc1Br)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZYLVICVSYFQOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO4S2/c18-15-8-12(19)3-4-16(15)24-10-17(21)20(9-14-2-1-6-25-14)13-5-7-26(22,23)11-13/h1-4,6,8,13H,5,7,9-11H2.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 462.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 43030995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).