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

C10H8O2S — CID 12825871

IUPAC5-methyl-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2scc(C(=O)O)c2c1
InChIInChI=1S/C10H8O2S/c1-6-2-3-9-7(4-6)8(5-13-9)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyQDDGDCHXGAATCK-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.91
Rot. Bonds1

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

5-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 12825871) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-benzothiophene-3-carboxylic acid
PubChem CID12825871
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name5-methyl-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2scc(C(=O)O)c2c1
InChIInChI=1S/C10H8O2S/c1-6-2-3-9-7(4-6)8(5-13-9)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyQDDGDCHXGAATCK-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
Benzo[b]thiophene-3-acetic acid
CID 70799
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Dibenzothiophene-4-carboxylic acid
CID 29886
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
4,5,6,7-Tetrahydro-1-benzothiophene-3-carboxylic acid
CID 767738
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
8-fluoro-4H-thieno(3,2-c)thiochromene-2-carboxylic acid
CID 4995911
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-methyl-1-benzothiophene-3-carboxylic acid (CID 12825871) is 5-methyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-benzothiophene-3-carboxylic acid is Cc1ccc2scc(C(=O)O)c2c1.
What is the InChIKey of 5-methyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is QDDGDCHXGAATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-6-2-3-9-7(4-6)8(5-13-9)10(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 5-methyl-1-benzothiophene-3-carboxylic acid?
5-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 12825871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).