(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide

C12H14N2OS — CID 2442430

IUPAC(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C12H14N2OS/c1-2-3-6-14-12(15)10(9-13)8-11-5-4-7-16-11/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)/b10-8+
InChIKeyQUUHRBTWJLZQSM-CSKARUKUSA-N
MW234.32 g/mol
LogP2.57
Rot. Bonds5

About (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide

(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide (PubChem CID 2442430) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide
PubChem CID2442430
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C12H14N2OS/c1-2-3-6-14-12(15)10(9-13)8-11-5-4-7-16-11/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)/b10-8+
InChIKeyQUUHRBTWJLZQSM-CSKARUKUSA-N
XLogP2.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide (CID 2442430) is (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1cccs1.
What is the InChIKey of (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide?
The InChIKey is QUUHRBTWJLZQSM-CSKARUKUSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-3-6-14-12(15)10(9-13)8-11-5-4-7-16-11/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)/b10-8+.
What are the key properties of (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide?
(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide has a molecular weight of 234.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2442430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).