2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid

C12H13NO4S — CID 115072887

IUPAC2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESCC1=C(C(N)C(=O)O)c2c(C)cccc2S1(=O)=O
InChIInChI=1S/C12H13NO4S/c1-6-4-3-5-8-9(6)10(11(13)12(14)15)7(2)18(8,16)17/h3-5,11H,13H2,1-2H3,(H,14,15)
InChIKeyIXYHUXVSCBBKIM-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.93
Rot. Bonds2

About 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid

2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid (PubChem CID 115072887) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
PubChem CID115072887
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESCC1=C(C(N)C(=O)O)c2c(C)cccc2S1(=O)=O
InChIInChI=1S/C12H13NO4S/c1-6-4-3-5-8-9(6)10(11(13)12(14)15)7(2)18(8,16)17/h3-5,11H,13H2,1-2H3,(H,14,15)
InChIKeyIXYHUXVSCBBKIM-UHFFFAOYSA-N
XLogP0.93
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072890
2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115073135
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
(2R)-2-amino-2-(2-fluoro-6-methylphenyl)acetic acid
CID 130997783
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
CID 115071920
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
2-amino-2-(4-methyl-1H-indol-3-yl)acetic acid
CID 82396670
2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid
CID 115073121
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 84701175
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid (CID 115072887) is 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid is CC1=C(C(N)C(=O)O)c2c(C)cccc2S1(=O)=O.
What is the InChIKey of 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The InChIKey is IXYHUXVSCBBKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-6-4-3-5-8-9(6)10(11(13)12(14)15)7(2)18(8,16)17/h3-5,11H,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 115072887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).