2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid

C11H8F3NO4S — CID 115072083

IUPAC2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
SMILESNC(C(=O)O)C1=Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C11H8F3NO4S/c12-11(13,14)6-1-2-7-5(3-6)4-8(20(7,18)19)9(15)10(16)17/h1-4,9H,15H2,(H,16,17)
InChIKeyNXSFDLGYLASRQW-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.25
Rot. Bonds2

About 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid

2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid (PubChem CID 115072083) has the molecular formula C11H8F3NO4S and a molecular weight of 307.25 g/mol. Its IUPAC name is 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
PubChem CID115072083
Molecular FormulaC11H8F3NO4S
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Name2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
SMILESNC(C(=O)O)C1=Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C11H8F3NO4S/c12-11(13,14)6-1-2-7-5(3-6)4-8(20(7,18)19)9(15)10(16)17/h1-4,9H,15H2,(H,16,17)
InChIKeyNXSFDLGYLASRQW-UHFFFAOYSA-N
XLogP1.25
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427
2-amino-2-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]acetic acid
CID 115072108
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
CID 115073063
2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 67642786
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200583
2-amino-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 82392538

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
The IUPAC name of 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid (CID 115072083) is 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid is NC(C(=O)O)C1=Cc2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
The InChIKey is NXSFDLGYLASRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S/c12-11(13,14)6-1-2-7-5(3-6)4-8(20(7,18)19)9(15)10(16)17/h1-4,9H,15H2,(H,16,17).
What are the key properties of 2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid has a molecular weight of 307.25 g/mol, XLogP of 1.25, 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-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid is sourced from PubChem (CID 115072083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).