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

C11H10ClNO4S — CID 115072890

IUPAC2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESCC1=C(C(N)C(=O)O)c2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H10ClNO4S/c1-5-8(10(13)11(14)15)9-6(12)3-2-4-7(9)18(5,16)17/h2-4,10H,13H2,1H3,(H,14,15)
InChIKeyDZNVKFKATGMEEG-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.27
Rot. Bonds2

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

2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid (PubChem CID 115072890) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
PubChem CID115072890
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
SMILESCC1=C(C(N)C(=O)O)c2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H10ClNO4S/c1-5-8(10(13)11(14)15)9-6(12)3-2-4-7(9)18(5,16)17/h2-4,10H,13H2,1H3,(H,14,15)
InChIKeyDZNVKFKATGMEEG-UHFFFAOYSA-N
XLogP1.27
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.27
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
ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072696
2-amino-2-(7-fluoro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115073135
(2S)-2-amino-2-(2,6-dichlorophenyl)acetic acid;hydrochloride
CID 162344171
(2S)-2-amino-2-(3-chloro-2-ethylphenyl)acetic acid
CID 130641092
2-amino-2-(3-chloro-2-fluorophenyl)acetic acid;hydrochloride
CID 175479963
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
2-amino-2-(4-chloro-2-methyl-1-propan-2-ylindol-3-yl)acetic acid
CID 115072913
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
2,3-dichlorophenol;2-hydroxypropanoic acid
CID 163936283
2-(4-chloro-5-methyl-9H-fluoren-9-yl)acetic acid
CID 82578915
2-amino-2-(7-chloro-1-propan-2-ylindol-3-yl)acetic acid
CID 115073490

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid (CID 115072890) is 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid is CC1=C(C(N)C(=O)O)c2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
The InChIKey is DZNVKFKATGMEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-5-8(10(13)11(14)15)9-6(12)3-2-4-7(9)18(5,16)17/h2-4,10H,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid?
2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid has a molecular weight of 287.72 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 115072890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).