(E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one

C13H11NOS — CID 10036789

IUPAC(E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccccn1
InChIInChI=1S/C13H11NOS/c1-10-7-9-16-13(10)6-5-12(15)11-4-2-3-8-14-11/h2-9H,1H3/b6-5+
InChIKeyXAOXFTNWPLQFDF-AATRIKPKSA-N
MW229.30 g/mol
LogP3.35
Rot. Bonds3

About (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 10036789) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID10036789
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccccn1
InChIInChI=1S/C13H11NOS/c1-10-7-9-16-13(10)6-5-12(15)11-4-2-3-8-14-11/h2-9H,1H3/b6-5+
InChIKeyXAOXFTNWPLQFDF-AATRIKPKSA-N
XLogP3.35
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 ≤ 53.35
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 (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one (CID 10036789) is (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1ccccn1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is XAOXFTNWPLQFDF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11NOS/c1-10-7-9-16-13(10)6-5-12(15)11-4-2-3-8-14-11/h2-9H,1H3/b6-5+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 229.30 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 10036789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).