(E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one

C11H9NOS — CID 12762025

IUPAC(E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc[nH]1)c1cccs1
InChIInChI=1S/C11H9NOS/c13-10(11-4-2-8-14-11)6-5-9-3-1-7-12-9/h1-8,12H/b6-5+
InChIKeyJSEWKHKZMGWFPZ-AATRIKPKSA-N
MW203.27 g/mol
LogP2.97
Rot. Bonds3

About (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 12762025) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID12762025
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name(E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc[nH]1)c1cccs1
InChIInChI=1S/C11H9NOS/c13-10(11-4-2-8-14-11)6-5-9-3-1-7-12-9/h1-8,12H/b6-5+
InChIKeyJSEWKHKZMGWFPZ-AATRIKPKSA-N
XLogP2.97
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 12762025) is (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc[nH]1)c1cccs1.
What is the InChIKey of (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JSEWKHKZMGWFPZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9NOS/c13-10(11-4-2-8-14-11)6-5-9-3-1-7-12-9/h1-8,12H/b6-5+.
What are the key properties of (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 203.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-pyrrol-2-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 12762025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).