(Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one

C13H11NOS — CID 67850843

IUPAC(Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one
SMILESCC(=O)/C(=C\c1cccs1)c1ccccn1
InChIInChI=1S/C13H11NOS/c1-10(15)12(9-11-5-4-8-16-11)13-6-2-3-7-14-13/h2-9H,1H3/b12-9+
InChIKeyQJNWMYSKOYXORB-FMIVXFBMSA-N
MW229.30 g/mol
LogP3.27
Rot. Bonds3

About (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one

(Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 67850843) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one
PubChem CID67850843
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name(Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one
SMILESCC(=O)/C(=C\c1cccs1)c1ccccn1
InChIInChI=1S/C13H11NOS/c1-10(15)12(9-11-5-4-8-16-11)13-6-2-3-7-14-13/h2-9H,1H3/b12-9+
InChIKeyQJNWMYSKOYXORB-FMIVXFBMSA-N
XLogP3.27
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one (CID 67850843) is (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one is CC(=O)/C(=C\c1cccs1)c1ccccn1.
What is the InChIKey of (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is QJNWMYSKOYXORB-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H11NOS/c1-10(15)12(9-11-5-4-8-16-11)13-6-2-3-7-14-13/h2-9H,1H3/b12-9+.
What are the key properties of (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one?
(Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 229.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-pyridin-2-yl-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 67850843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).