(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C17H16N2OS — CID 2346696

IUPAC(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C17H16N2OS/c1-11-5-4-6-12(2)16(11)19-17(20)14(10-18)9-15-8-7-13(3)21-15/h4-9H,1-3H3,(H,19,20)/b14-9+
InChIKeyIZOBYAFWYHXWLU-NTEUORMPSA-N
MW296.40 g/mol
LogP4.22
Rot. Bonds3

About (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 2346696) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID2346696
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C17H16N2OS/c1-11-5-4-6-12(2)16(11)19-17(20)14(10-18)9-15-8-7-13(3)21-15/h4-9H,1-3H3,(H,19,20)/b14-9+
InChIKeyIZOBYAFWYHXWLU-NTEUORMPSA-N
XLogP4.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.22
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-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 2346696) is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1.
What is the InChIKey of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is IZOBYAFWYHXWLU-NTEUORMPSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-5-4-6-12(2)16(11)19-17(20)14(10-18)9-15-8-7-13(3)21-15/h4-9H,1-3H3,(H,19,20)/b14-9+.
What are the key properties of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 296.40 g/mol, XLogP of 4.22, 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-(2,6-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 2346696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).