2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid

C11H10FNO4S — CID 115073135

IUPAC2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESCC1=C(C(N)C(=O)O)c2cccc(F)c2S1(=O)=O
InChIInChI=1S/C11H10FNO4S/c1-5-8(9(13)11(14)15)6-3-2-4-7(12)10(6)18(5,16)17/h2-4,9H,13H2,1H3,(H,14,15)
InChIKeyGWBKTVCMDLJHJP-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.76
Rot. Bonds2

About 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid

2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid (PubChem CID 115073135) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
PubChem CID115073135
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESCC1=C(C(N)C(=O)O)c2cccc(F)c2S1(=O)=O
InChIInChI=1S/C11H10FNO4S/c1-5-8(9(13)11(14)15)6-3-2-4-7(12)10(6)18(5,16)17/h2-4,9H,13H2,1H3,(H,14,15)
InChIKeyGWBKTVCMDLJHJP-UHFFFAOYSA-N
XLogP0.76
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072887
2-hydroxy-2-(7-methoxy-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115073142
(2R)-2-amino-2-(2-fluoro-6-methylphenyl)acetic acid
CID 130997783
2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072890
(2R)-2-amino-2-(2-fluoro-6-hydroxyphenyl)acetic acid
CID 130640522
1-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117197504
2-amino-2-[4-(2-fluorophenyl)-6-methylpyrimidin-2-yl]acetic acid
CID 116895761
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
sodium;2-amino-2-(2-fluorophenyl)acetic acid;hydride
CID 173282392
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
2-amino-2-[2-(dimethylamino)-3,6-difluorophenyl]acetic acid
CID 117115111
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid (CID 115073135) is 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid is CC1=C(C(N)C(=O)O)c2cccc(F)c2S1(=O)=O.
What is the InChIKey of 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The InChIKey is GWBKTVCMDLJHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/c1-5-8(9(13)11(14)15)6-3-2-4-7(12)10(6)18(5,16)17/h2-4,9H,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid has a molecular weight of 271.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 115073135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).