methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate

C12H13NO5S — CID 115072102

IUPACmethyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)C1=Cc2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-17-8-3-4-9-7(5-8)6-10(19(9,15)16)11(13)12(14)18-2/h3-6,11H,13H2,1-2H3
InChIKeyULBFLOKAGKGHSN-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.32
Rot. Bonds3

About methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate

methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate (PubChem CID 115072102) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
PubChem CID115072102
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)C1=Cc2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-17-8-3-4-9-7(5-8)6-10(19(9,15)16)11(13)12(14)18-2/h3-6,11H,13H2,1-2H3
InChIKeyULBFLOKAGKGHSN-UHFFFAOYSA-N
XLogP0.32
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115071915
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117121405
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117195321
methyl 2-amino-2-(6-methoxynaphthalen-2-yl)acetate
CID 54022420
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
methyl (2R)-2-amino-2-(3-methoxyphenyl)acetate;hydrochloride
CID 171219744
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate?
The IUPAC name of methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate (CID 115072102) is methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate is COC(=O)C(N)C1=Cc2cc(OC)ccc2S1(=O)=O.
What is the InChIKey of methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate?
The InChIKey is ULBFLOKAGKGHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-17-8-3-4-9-7(5-8)6-10(19(9,15)16)11(13)12(14)18-2/h3-6,11H,13H2,1-2H3.
What are the key properties of methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate?
methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate has a molecular weight of 283.31 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 115072102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).