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

C12H12O3S — CID 117344982

IUPAC2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid
SMILESCc1sc2cc(C(O)C(=O)O)ccc2c1C
InChIInChI=1S/C12H12O3S/c1-6-7(2)16-10-5-8(3-4-9(6)10)11(13)12(14)15/h3-5,11,13H,1-2H3,(H,14,15)
InChIKeyLBADNFWUYBUMOZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.64
Rot. Bonds2

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

2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid (PubChem CID 117344982) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid
PubChem CID117344982
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid
SMILESCc1sc2cc(C(O)C(=O)O)ccc2c1C
InChIInChI=1S/C12H12O3S/c1-6-7(2)16-10-5-8(3-4-9(6)10)11(13)12(14)15/h3-5,11,13H,1-2H3,(H,14,15)
InChIKeyLBADNFWUYBUMOZ-UHFFFAOYSA-N
XLogP2.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115073051
2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
CID 600423
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
CID 115073041
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
(2R)-2-(4-acetamido-3-methylphenyl)-2-hydroxyacetic acid
CID 57182307
2-amino-2-(6-fluoro-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115073043
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid (CID 117344982) is 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid is Cc1sc2cc(C(O)C(=O)O)ccc2c1C.
What is the InChIKey of 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid?
The InChIKey is LBADNFWUYBUMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-6-7(2)16-10-5-8(3-4-9(6)10)11(13)12(14)15/h3-5,11,13H,1-2H3,(H,14,15).
What are the key properties of 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid?
2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid has a molecular weight of 236.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117344982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).