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

C12H12O2S — CID 600423

IUPAC2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
SMILESCc1sc2cc(CC(=O)O)ccc2c1C
InChIInChI=1S/C12H12O2S/c1-7-8(2)15-11-5-9(6-12(13)14)3-4-10(7)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyHIVMOKPKGOHZHA-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.15
Rot. Bonds2

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

2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid (PubChem CID 600423) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
PubChem CID600423
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
SMILESCc1sc2cc(CC(=O)O)ccc2c1C
InChIInChI=1S/C12H12O2S/c1-7-8(2)15-11-5-9(6-12(13)14)3-4-10(7)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyHIVMOKPKGOHZHA-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dimethyl-1H-indol-6-yl)acetic acid
CID 82396921
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
2-(6-methoxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 83912133
2-(2-ethyl-1-benzothiophen-6-yl)acetic acid
CID 84685867
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
CID 54330061
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
CID 174463090
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid?
The IUPAC name of 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid (CID 600423) is 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid?
The canonical SMILES for 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid is Cc1sc2cc(CC(=O)O)ccc2c1C.
What is the InChIKey of 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid?
The InChIKey is HIVMOKPKGOHZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7-8(2)15-11-5-9(6-12(13)14)3-4-10(7)11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid?
2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid has a molecular weight of 220.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid is sourced from PubChem (CID 600423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).