2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid

C12H12O2S — CID 57092162

IUPAC2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
SMILESCc1sc2ccc(C(=O)O)c(C)c2c1C
InChIInChI=1S/C12H12O2S/c1-6-8(3)15-10-5-4-9(12(13)14)7(2)11(6)10/h4-5H,1-3H3,(H,13,14)
InChIKeyILVVECBMEHYGSV-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.52
Rot. Bonds1

About 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid

2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid (PubChem CID 57092162) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
PubChem CID57092162
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
SMILESCc1sc2ccc(C(=O)O)c(C)c2c1C
InChIInChI=1S/C12H12O2S/c1-6-8(3)15-10-5-4-9(12(13)14)7(2)11(6)10/h4-5H,1-3H3,(H,13,14)
InChIKeyILVVECBMEHYGSV-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 57201557
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3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid
CID 22390083
3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
CID 131146433
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
1,3,4,5-tetramethylnaphthalene-2,6-dicarboxylic acid
CID 150792868
1,8-dimethylnaphthalene-2-carboxylic acid
CID 115057529
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
2,3-dimethyl-4-oxothieno[3,2-c]pyridine-5-carboxamide
CID 70207783
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
CID 175992554
CID 175992554

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid (CID 57092162) is 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid is Cc1sc2ccc(C(=O)O)c(C)c2c1C.
What is the InChIKey of 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is ILVVECBMEHYGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-6-8(3)15-10-5-4-9(12(13)14)7(2)11(6)10/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid?
2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 57092162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).