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

C15H12N2OS — CID 878233

IUPAC(E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccsc1
InChIInChI=1S/C15H12N2OS/c1-11-4-2-3-5-14(11)17-15(18)13(9-16)8-12-6-7-19-10-12/h2-8,10H,1H3,(H,17,18)/b13-8+
InChIKeyZLXKFWKNGJTPKF-MDWZMJQESA-N
MW268.34 g/mol
LogP3.60
Rot. Bonds3

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

(E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide (PubChem CID 878233) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide
PubChem CID878233
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name(E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccsc1
InChIInChI=1S/C15H12N2OS/c1-11-4-2-3-5-14(11)17-15(18)13(9-16)8-12-6-7-19-10-12/h2-8,10H,1H3,(H,17,18)/b13-8+
InChIKeyZLXKFWKNGJTPKF-MDWZMJQESA-N
XLogP3.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide (CID 878233) is (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1ccsc1.
What is the InChIKey of (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide?
The InChIKey is ZLXKFWKNGJTPKF-MDWZMJQESA-N. The full InChI is InChI=1S/C15H12N2OS/c1-11-4-2-3-5-14(11)17-15(18)13(9-16)8-12-6-7-19-10-12/h2-8,10H,1H3,(H,17,18)/b13-8+.
What are the key properties of (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide?
(E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide has a molecular weight of 268.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 878233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).