(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide

C17H16N4OS — CID 108837405

IUPAC(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C17H16N4OS/c1-23-16-6-2-5-15(8-16)20-12-14(9-18)17(22)21-11-13-4-3-7-19-10-13/h2-8,10,12,20H,11H2,1H3,(H,21,22)/b14-12-
InChIKeyCEJZASZEGJIEKV-OWBHPGMISA-N
MW324.41 g/mol
LogP2.94
Rot. Bonds6

About (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837405) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837405
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C17H16N4OS/c1-23-16-6-2-5-15(8-16)20-12-14(9-18)17(22)21-11-13-4-3-7-19-10-13/h2-8,10,12,20H,11H2,1H3,(H,21,22)/b14-12-
InChIKeyCEJZASZEGJIEKV-OWBHPGMISA-N
XLogP2.94
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.94
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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Related Compounds

(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6122772
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837375
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837606

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837405) is (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide is CSc1cccc(N/C=C(/C#N)C(=O)NCc2cccnc2)c1.
What is the InChIKey of (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is CEJZASZEGJIEKV-OWBHPGMISA-N. The full InChI is InChI=1S/C17H16N4OS/c1-23-16-6-2-5-15(8-16)20-12-14(9-18)17(22)21-11-13-4-3-7-19-10-13/h2-8,10,12,20H,11H2,1H3,(H,21,22)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).