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

C16H15NO2S — CID 65473973

IUPAC5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)ccc1-c1ccc2sccc2c1
InChIInChI=1S/C16H15NO2S/c1-2-8-17-13(4-5-14(17)16(18)19)11-3-6-15-12(10-11)7-9-20-15/h3-7,9-10H,2,8H2,1H3,(H,18,19)
InChIKeySPMBZIPZOLMSOO-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.48
Rot. Bonds4

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

5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid (PubChem CID 65473973) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid
PubChem CID65473973
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)ccc1-c1ccc2sccc2c1
InChIInChI=1S/C16H15NO2S/c1-2-8-17-13(4-5-14(17)16(18)19)11-3-6-15-12(10-11)7-9-20-15/h3-7,9-10H,2,8H2,1H3,(H,18,19)
InChIKeySPMBZIPZOLMSOO-UHFFFAOYSA-N
XLogP4.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.48
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-propylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid (CID 65473973) is 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid is CCCn1c(C(=O)O)ccc1-c1ccc2sccc2c1.
What is the InChIKey of 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid?
The InChIKey is SPMBZIPZOLMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-2-8-17-13(4-5-14(17)16(18)19)11-3-6-15-12(10-11)7-9-20-15/h3-7,9-10H,2,8H2,1H3,(H,18,19).
What are the key properties of 5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid?
5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 4.48, 4 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-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 65473973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).