5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid

C15H13NO2S — CID 65474357

IUPAC5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc2sccc2c1
InChIInChI=1S/C15H13NO2S/c1-2-16-12(4-5-13(16)15(17)18)10-3-6-14-11(9-10)7-8-19-14/h3-9H,2H2,1H3,(H,17,18)
InChIKeyHLKKEYJRPQYUQB-UHFFFAOYSA-N
MW271.34 g/mol
LogP4.09
Rot. Bonds3

About 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid

5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid (PubChem CID 65474357) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid
PubChem CID65474357
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc2sccc2c1
InChIInChI=1S/C15H13NO2S/c1-2-16-12(4-5-13(16)15(17)18)10-3-6-14-11(9-10)7-8-19-14/h3-9H,2H2,1H3,(H,17,18)
InChIKeyHLKKEYJRPQYUQB-UHFFFAOYSA-N
XLogP4.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid (CID 65474357) is 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1ccc2sccc2c1.
What is the InChIKey of 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is HLKKEYJRPQYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-2-16-12(4-5-13(16)15(17)18)10-3-6-14-11(9-10)7-8-19-14/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid?
5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 65474357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).