3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane

C12H13BrO2S — CID 168954925

IUPAC3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
SMILESCC.Cc1sc2ccc(C(=O)O)cc2c1Br
InChIInChI=1S/C10H7BrO2S.C2H6/c1-5-9(11)7-4-6(10(12)13)2-3-8(7)14-5;1-2/h2-4H,1H3,(H,12,13);1-2H3
InChIKeyMAAZTQIMIPNMBE-UHFFFAOYSA-N
MW301.21 g/mol
LogP4.70
Rot. Bonds1

About 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane

3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane (PubChem CID 168954925) has the molecular formula C12H13BrO2S and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane.

Molecular Properties

Compound Name3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
PubChem CID168954925
Molecular FormulaC12H13BrO2S
Molecular Weight301.21 g/mol
Exact Mass299.98
IUPAC Name3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
SMILESCC.Cc1sc2ccc(C(=O)O)cc2c1Br
InChIInChI=1S/C10H7BrO2S.C2H6/c1-5-9(11)7-4-6(10(12)13)2-3-8(7)14-5;1-2/h2-4H,1H3,(H,12,13);1-2H3
InChIKeyMAAZTQIMIPNMBE-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
CID 131000489
3-bromo-1,2-benzothiazole-5-carboxylic acid
CID 83844244
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
CID 84744417
3-bromo-2-methyl-1-benzofuran-5-carboxylic acid
CID 69362044
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
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane?
The IUPAC name of 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane (CID 168954925) is 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane.
What is the SMILES notation for 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane?
The canonical SMILES for 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane is CC.Cc1sc2ccc(C(=O)O)cc2c1Br.
What is the InChIKey of 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane?
The InChIKey is MAAZTQIMIPNMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S.C2H6/c1-5-9(11)7-4-6(10(12)13)2-3-8(7)14-5;1-2/h2-4H,1H3,(H,12,13);1-2H3.
What are the key properties of 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane?
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane has a molecular weight of 301.21 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane is sourced from PubChem (CID 168954925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).