(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C17H15N3OS — CID 17373391

IUPAC(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCSc1ccc(/C=C(\C#N)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H15N3OS/c1-22-16-6-4-13(5-7-16)9-15(10-18)17(21)20-12-14-3-2-8-19-11-14/h2-9,11H,12H2,1H3,(H,20,21)/b15-9+
InChIKeyIWJAFKRRUUDDAT-OQLLNIDSSA-N
MW309.39 g/mol
LogP3.03
Rot. Bonds5

About (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 17373391) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID17373391
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCSc1ccc(/C=C(\C#N)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H15N3OS/c1-22-16-6-4-13(5-7-16)9-15(10-18)17(21)20-12-14-3-2-8-19-11-14/h2-9,11H,12H2,1H3,(H,20,21)/b15-9+
InChIKeyIWJAFKRRUUDDAT-OQLLNIDSSA-N
XLogP3.03
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6122772
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2314487
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837405
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 112979568
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837383
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 17373391) is (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CSc1ccc(/C=C(\C#N)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is IWJAFKRRUUDDAT-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-16-6-4-13(5-7-16)9-15(10-18)17(21)20-12-14-3-2-8-19-11-14/h2-9,11H,12H2,1H3,(H,20,21)/b15-9+.
What are the key properties of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 309.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 17373391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).