1-Benzothiophene-5-carboxylic acid

C9H6O2S — CID 2795444

IUPAC1-benzothiophene-5-carboxylic acid
SMILESC1=CC2=C(C=CS2)C=C1C(=O)O
InChIInChI=1S/C9H6O2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
InChIKeySNBYTKLWZRHESA-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.60
Rot. Bonds1

About 1-Benzothiophene-5-carboxylic acid

1-Benzothiophene-5-carboxylic acid (PubChem CID 2795444) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name1-Benzothiophene-5-carboxylic acid
PubChem CID2795444
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name1-benzothiophene-5-carboxylic acid
SMILESC1=CC2=C(C=CS2)C=C1C(=O)O
InChIInChI=1S/C9H6O2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
InChIKeySNBYTKLWZRHESA-UHFFFAOYSA-N
XLogP2.60
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity193

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 1-Benzothiophene-5-carboxylic acid?
The IUPAC name of 1-Benzothiophene-5-carboxylic acid (CID 2795444) is 1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 1-Benzothiophene-5-carboxylic acid?
The canonical SMILES for 1-Benzothiophene-5-carboxylic acid is C1=CC2=C(C=CS2)C=C1C(=O)O.
What is the InChIKey of 1-Benzothiophene-5-carboxylic acid?
The InChIKey is SNBYTKLWZRHESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11).
What are the key properties of 1-Benzothiophene-5-carboxylic acid?
1-Benzothiophene-5-carboxylic acid has a molecular weight of 178.21 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Benzothiophene-5-carboxylic acid is sourced from PubChem (CID 2795444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).