5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid

C16H18O2S — CID 114359249

IUPAC5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc2sc(C(=O)O)c(C3CC3)c2c1
InChIInChI=1S/C16H18O2S/c1-16(2,3)10-6-7-12-11(8-10)13(9-4-5-9)14(19-12)15(17)18/h6-9H,4-5H2,1-3H3,(H,17,18)
InChIKeyMTQMISNNFBWRKL-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.77
Rot. Bonds2

About 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid

5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid (PubChem CID 114359249) has the molecular formula C16H18O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
PubChem CID114359249
Molecular FormulaC16H18O2S
Molecular Weight274.39 g/mol
Exact Mass274.10
IUPAC Name5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc2sc(C(=O)O)c(C3CC3)c2c1
InChIInChI=1S/C16H18O2S/c1-16(2,3)10-6-7-12-11(8-10)13(9-4-5-9)14(19-12)15(17)18/h6-9H,4-5H2,1-3H3,(H,17,18)
InChIKeyMTQMISNNFBWRKL-UHFFFAOYSA-N
XLogP4.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid (CID 114359249) is 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid is CC(C)(C)c1ccc2sc(C(=O)O)c(C3CC3)c2c1.
What is the InChIKey of 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is MTQMISNNFBWRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-16(2,3)10-6-7-12-11(8-10)13(9-4-5-9)14(19-12)15(17)18/h6-9H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid?
5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 114359249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).