5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid

C12H12O2S — CID 84740317

IUPAC5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCCc1ccc2sc(C)c(C(=O)O)c2c1
InChIInChI=1S/C12H12O2S/c1-3-8-4-5-10-9(6-8)11(12(13)14)7(2)15-10/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyMEHYOHWATUGERK-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.47
Rot. Bonds2

About 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid

5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 84740317) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid
PubChem CID84740317
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCCc1ccc2sc(C)c(C(=O)O)c2c1
InChIInChI=1S/C12H12O2S/c1-3-8-4-5-10-9(6-8)11(12(13)14)7(2)15-10/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyMEHYOHWATUGERK-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid
CID 19770634
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
7-hydroxy-2-methyl-1-benzothiophene-3-carboxylic acid
CID 130987097
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638
1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
CID 159324203
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
5-ethyl-3-methyl-1,2-benzothiazole
CID 70297880
2,5-diethylthioxanthen-9-one
CID 18539503
2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
CID 600423
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid (CID 84740317) is 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid is CCc1ccc2sc(C)c(C(=O)O)c2c1.
What is the InChIKey of 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is MEHYOHWATUGERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-3-8-4-5-10-9(6-8)11(12(13)14)7(2)15-10/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid?
5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 84740317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).