3-cyclopropyl-1-benzothiophene-5-carboxylic acid

C12H10O2S — CID 84683832

IUPAC3-cyclopropyl-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2scc(C3CC3)c2c1
InChIInChI=1S/C12H10O2S/c13-12(14)8-3-4-11-9(5-8)10(6-15-11)7-1-2-7/h3-7H,1-2H2,(H,13,14)
InChIKeyFFHMWJRQVJELSH-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.48
Rot. Bonds2

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

3-cyclopropyl-1-benzothiophene-5-carboxylic acid (PubChem CID 84683832) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-cyclopropyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-1-benzothiophene-5-carboxylic acid
PubChem CID84683832
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name3-cyclopropyl-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2scc(C3CC3)c2c1
InChIInChI=1S/C12H10O2S/c13-12(14)8-3-4-11-9(5-8)10(6-15-11)7-1-2-7/h3-7H,1-2H2,(H,13,14)
InChIKeyFFHMWJRQVJELSH-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-cyclopropyl-1-benzothiophene-5-carboxylic acid (CID 84683832) is 3-cyclopropyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2scc(C3CC3)c2c1.
What is the InChIKey of 3-cyclopropyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is FFHMWJRQVJELSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-12(14)8-3-4-11-9(5-8)10(6-15-11)7-1-2-7/h3-7H,1-2H2,(H,13,14).
What are the key properties of 3-cyclopropyl-1-benzothiophene-5-carboxylic acid?
3-cyclopropyl-1-benzothiophene-5-carboxylic acid has a molecular weight of 218.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 84683832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).