2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid

C12H13NO2S — CID 115073041

IUPAC2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
SMILESCc1ccc2c(C(N)C(=O)O)c(C)sc2c1
InChIInChI=1S/C12H13NO2S/c1-6-3-4-8-9(5-6)16-7(2)10(8)11(13)12(14)15/h3-5,11H,13H2,1-2H3,(H,14,15)
InChIKeyPYCQRNAEYCKHGK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.60
Rot. Bonds2

About 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid

2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid (PubChem CID 115073041) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
PubChem CID115073041
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
SMILESCc1ccc2c(C(N)C(=O)O)c(C)sc2c1
InChIInChI=1S/C12H13NO2S/c1-6-3-4-8-9(5-6)16-7(2)10(8)11(13)12(14)15/h3-5,11H,13H2,1-2H3,(H,14,15)
InChIKeyPYCQRNAEYCKHGK-UHFFFAOYSA-N
XLogP2.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid (CID 115073041) is 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid is Cc1ccc2c(C(N)C(=O)O)c(C)sc2c1.
What is the InChIKey of 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid?
The InChIKey is PYCQRNAEYCKHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-6-3-4-8-9(5-6)16-7(2)10(8)11(13)12(14)15/h3-5,11H,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid?
2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid has a molecular weight of 235.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 115073041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).