3-(1-benzothiophen-5-yl)-1H-pyrrole

C12H9NS — CID 67417716

IUPAC3-(1-benzothiophen-5-yl)-1H-pyrrole
SMILESc1cc(-c2ccc3sccc3c2)c[nH]1
InChIInChI=1S/C12H9NS/c1-2-12-10(4-6-14-12)7-9(1)11-3-5-13-8-11/h1-8,13H
InChIKeyXAILYTYMYHDXFC-UHFFFAOYSA-N
MW199.28 g/mol
LogP3.90
Rot. Bonds1

About 3-(1-benzothiophen-5-yl)-1H-pyrrole

3-(1-benzothiophen-5-yl)-1H-pyrrole (PubChem CID 67417716) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yl)-1H-pyrrole.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yl)-1H-pyrrole
PubChem CID67417716
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name3-(1-benzothiophen-5-yl)-1H-pyrrole
SMILESc1cc(-c2ccc3sccc3c2)c[nH]1
InChIInChI=1S/C12H9NS/c1-2-12-10(4-6-14-12)7-9(1)11-3-5-13-8-11/h1-8,13H
InChIKeyXAILYTYMYHDXFC-UHFFFAOYSA-N
XLogP3.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yl)-1H-pyrrole?
The IUPAC name of 3-(1-benzothiophen-5-yl)-1H-pyrrole (CID 67417716) is 3-(1-benzothiophen-5-yl)-1H-pyrrole.
What is the SMILES notation for 3-(1-benzothiophen-5-yl)-1H-pyrrole?
The canonical SMILES for 3-(1-benzothiophen-5-yl)-1H-pyrrole is c1cc(-c2ccc3sccc3c2)c[nH]1.
What is the InChIKey of 3-(1-benzothiophen-5-yl)-1H-pyrrole?
The InChIKey is XAILYTYMYHDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-2-12-10(4-6-14-12)7-9(1)11-3-5-13-8-11/h1-8,13H.
What are the key properties of 3-(1-benzothiophen-5-yl)-1H-pyrrole?
3-(1-benzothiophen-5-yl)-1H-pyrrole has a molecular weight of 199.28 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yl)-1H-pyrrole is sourced from PubChem (CID 67417716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).