(E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C13H12N2OS — CID 897964

IUPAC(E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1cccnc1
InChIInChI=1S/C13H12N2OS/c16-13(6-5-12-4-2-8-17-12)15-10-11-3-1-7-14-9-11/h1-9H,10H2,(H,15,16)/b6-5+
InChIKeyGGTSBLXHCVWOLX-AATRIKPKSA-N
MW244.32 g/mol
LogP2.47
Rot. Bonds4

About (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 897964) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID897964
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name(E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1cccnc1
InChIInChI=1S/C13H12N2OS/c16-13(6-5-12-4-2-8-17-12)15-10-11-3-1-7-14-9-11/h1-9H,10H2,(H,15,16)/b6-5+
InChIKeyGGTSBLXHCVWOLX-AATRIKPKSA-N
XLogP2.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
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)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 897964) is (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCc1cccnc1.
What is the InChIKey of (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GGTSBLXHCVWOLX-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-13(6-5-12-4-2-8-17-12)15-10-11-3-1-7-14-9-11/h1-9H,10H2,(H,15,16)/b6-5+.
What are the key properties of (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 244.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 897964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).