2,3-dimethyl-1-benzothiophene-5-carboxylic acid

C11H10O2S — CID 130925485

IUPAC2,3-dimethyl-1-benzothiophene-5-carboxylic acid
SMILESCc1sc2ccc(C(=O)O)cc2c1C
InChIInChI=1S/C11H10O2S/c1-6-7(2)14-10-4-3-8(11(12)13)5-9(6)10/h3-5H,1-2H3,(H,12,13)
InChIKeyLLQYYJUOHKMDQM-UHFFFAOYSA-N
MW206.27 g/mol
LogP3.22
Rot. Bonds1

About 2,3-dimethyl-1-benzothiophene-5-carboxylic acid

2,3-dimethyl-1-benzothiophene-5-carboxylic acid (PubChem CID 130925485) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2,3-dimethyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-benzothiophene-5-carboxylic acid
PubChem CID130925485
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name2,3-dimethyl-1-benzothiophene-5-carboxylic acid
SMILESCc1sc2ccc(C(=O)O)cc2c1C
InChIInChI=1S/C11H10O2S/c1-6-7(2)14-10-4-3-8(11(12)13)5-9(6)10/h3-5H,1-2H3,(H,12,13)
InChIKeyLLQYYJUOHKMDQM-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
CID 131000489
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid
CID 22387878
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
(2,3-dimethyl-1-benzothiophen-5-yl)-trimethylsilane
CID 168837360
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677
2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
CID 57092162
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-benzothiophene-5-carboxylic acid (CID 130925485) is 2,3-dimethyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-benzothiophene-5-carboxylic acid is Cc1sc2ccc(C(=O)O)cc2c1C.
What is the InChIKey of 2,3-dimethyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is LLQYYJUOHKMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-6-7(2)14-10-4-3-8(11(12)13)5-9(6)10/h3-5H,1-2H3,(H,12,13).
What are the key properties of 2,3-dimethyl-1-benzothiophene-5-carboxylic acid?
2,3-dimethyl-1-benzothiophene-5-carboxylic acid has a molecular weight of 206.27 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 130925485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).