(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide

C11H11N3O2S — CID 2822799

IUPAC(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
SMILESCC(=O)NC(=O)/C(C#N)=C/NCc1cccs1
InChIInChI=1S/C11H11N3O2S/c1-8(15)14-11(16)9(5-12)6-13-7-10-3-2-4-17-10/h2-4,6,13H,7H2,1H3,(H,14,15,16)/b9-6+
InChIKeyXKWAYLXNFCIIAO-RMKNXTFCSA-N
MW249.30 g/mol
LogP0.91
Rot. Bonds4

About (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide

(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide (PubChem CID 2822799) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
PubChem CID2822799
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide
SMILESCC(=O)NC(=O)/C(C#N)=C/NCc1cccs1
InChIInChI=1S/C11H11N3O2S/c1-8(15)14-11(16)9(5-12)6-13-7-10-3-2-4-17-10/h2-4,6,13H,7H2,1H3,(H,14,15,16)/b9-6+
InChIKeyXKWAYLXNFCIIAO-RMKNXTFCSA-N
XLogP0.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide (CID 2822799) is (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide is CC(=O)NC(=O)/C(C#N)=C/NCc1cccs1.
What is the InChIKey of (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
The InChIKey is XKWAYLXNFCIIAO-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8(15)14-11(16)9(5-12)6-13-7-10-3-2-4-17-10/h2-4,6,13H,7H2,1H3,(H,14,15,16)/b9-6+.
What are the key properties of (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide?
(E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide has a molecular weight of 249.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-acetyl-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 2822799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).