(E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one

C14H13NOS — CID 2206103

IUPAC(E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/NCc1ccccc1)c1cccs1
InChIInChI=1S/C14H13NOS/c16-13(14-7-4-10-17-14)8-9-15-11-12-5-2-1-3-6-12/h1-10,15H,11H2/b9-8+
InChIKeyLKRMSNYCCBDABU-CMDGGOBGSA-N
MW243.33 g/mol
LogP3.23
Rot. Bonds5

About (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2206103) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2206103
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name(E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/NCc1ccccc1)c1cccs1
InChIInChI=1S/C14H13NOS/c16-13(14-7-4-10-17-14)8-9-15-11-12-5-2-1-3-6-12/h1-10,15H,11H2/b9-8+
InChIKeyLKRMSNYCCBDABU-CMDGGOBGSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.23
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)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one (CID 2206103) is (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/NCc1ccccc1)c1cccs1.
What is the InChIKey of (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LKRMSNYCCBDABU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H13NOS/c16-13(14-7-4-10-17-14)8-9-15-11-12-5-2-1-3-6-12/h1-10,15H,11H2/b9-8+.
What are the key properties of (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 243.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzylamino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2206103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).