methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate

C11H11NO4S — CID 115071915

IUPACmethyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-16-11(13)10(12)9-6-7-4-2-3-5-8(7)17(9,14)15/h2-6,10H,12H2,1H3
InChIKeyUAJZAYBPJNGUAB-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.32
Rot. Bonds2

About methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate

methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate (PubChem CID 115071915) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
PubChem CID115071915
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-16-11(13)10(12)9-6-7-4-2-3-5-8(7)17(9,14)15/h2-6,10H,12H2,1H3
InChIKeyUAJZAYBPJNGUAB-UHFFFAOYSA-N
XLogP0.32
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115072102
methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate
CID 11069208
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
acetyl chloride;methyl (2R)-2-amino-2-phenylacetate;hydrochloride
CID 161383135
dimethyl 3-benzoxepine-2,4-dicarboxylate
CID 621323
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid
CID 66837184
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl (2R)-2-amino-2-(3-phenylphenyl)acetate;hydrochloride
CID 171234245
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate?
The IUPAC name of methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate (CID 115071915) is methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate is COC(=O)C(N)C1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate?
The InChIKey is UAJZAYBPJNGUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-16-11(13)10(12)9-6-7-4-2-3-5-8(7)17(9,14)15/h2-6,10H,12H2,1H3.
What are the key properties of methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate?
methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate has a molecular weight of 253.28 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 115071915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).