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

C10H9NO4S — CID 84701175

IUPAC2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESNC(C(=O)O)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H9NO4S/c11-9(10(12)13)7-5-16(14,15)8-4-2-1-3-6(7)8/h1-5,9H,11H2,(H,12,13)
InChIKeyIIVDZJQQGGLUFG-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.23
Rot. Bonds2

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

2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid (PubChem CID 84701175) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
PubChem CID84701175
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESNC(C(=O)O)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H9NO4S/c11-9(10(12)13)7-5-16(14,15)8-4-2-1-3-6(7)8/h1-5,9H,11H2,(H,12,13)
InChIKeyIIVDZJQQGGLUFG-UHFFFAOYSA-N
XLogP0.23
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
CID 172809734
CID 172809734
sodium;(2S)-2-amino-2-phenylacetic acid;carbanide
CID 175955614
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117120889
2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072887
methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate
CID 11069208
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
anthracene-9,10-dione;carbamic acid
CID 70556478

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid (CID 84701175) is 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid is NC(C(=O)O)C1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The InChIKey is IIVDZJQQGGLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c11-9(10(12)13)7-5-16(14,15)8-4-2-1-3-6(7)8/h1-5,9H,11H2,(H,12,13).
What are the key properties of 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid has a molecular weight of 239.25 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 84701175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).