thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate

C11H15NO4S2 — CID 54966659

IUPACthiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
SMILESO=C(CNC1CCS(=O)(=O)C1)OCc1cccs1
InChIInChI=1S/C11H15NO4S2/c13-11(16-7-10-2-1-4-17-10)6-12-9-3-5-18(14,15)8-9/h1-2,4,9,12H,3,5-8H2
InChIKeyXTOBDIUITCITMA-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.57
Rot. Bonds5

About thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate

thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate (PubChem CID 54966659) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
PubChem CID54966659
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Namethiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
SMILESO=C(CNC1CCS(=O)(=O)C1)OCc1cccs1
InChIInChI=1S/C11H15NO4S2/c13-11(16-7-10-2-1-4-17-10)6-12-9-3-5-18(14,15)8-9/h1-2,4,9,12H,3,5-8H2
InChIKeyXTOBDIUITCITMA-UHFFFAOYSA-N
XLogP0.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 95586548
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8505988
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
N-(2-methyl-2-thiophen-2-ylpropyl)-1,1-dioxothiolan-3-amine
CID 80526202
N-(1,1-dioxothiolan-3-yl)thiophen-2-amine
CID 83808062
thiophen-2-ylmethyl (2R)-pyrrolidine-2-carboxylate
CID 78923175
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 113013605
[1-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylpropan-2-yl]hydrazine
CID 105295494
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111510683
1-(cyclopentylamino)-4-thiophen-2-ylbutan-2-one
CID 116559062
2-[(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)acetamide
CID 108996316
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The IUPAC name of thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate (CID 54966659) is thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate.
What is the SMILES notation for thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The canonical SMILES for thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate is O=C(CNC1CCS(=O)(=O)C1)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The InChIKey is XTOBDIUITCITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c13-11(16-7-10-2-1-4-17-10)6-12-9-3-5-18(14,15)8-9/h1-2,4,9,12H,3,5-8H2.
What are the key properties of thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate has a molecular weight of 289.38 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate is sourced from PubChem (CID 54966659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).