(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

C24H21N3OS — CID 108839983

IUPAC(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c1-18(19-10-4-2-5-11-19)27-24(28)20(16-25)17-26-22-14-8-9-15-23(22)29-21-12-6-3-7-13-21/h2-15,17-18,26H,1H3,(H,27,28)/b20-17-
InChIKeyAKPGQXFMCHBJPZ-JZJYNLBNSA-N
MW399.52 g/mol
LogP5.53
Rot. Bonds7

About (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (PubChem CID 108839983) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
PubChem CID108839983
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c1-18(19-10-4-2-5-11-19)27-24(28)20(16-25)17-26-22-14-8-9-15-23(22)29-21-12-6-3-7-13-21/h2-15,17-18,26H,1H3,(H,27,28)/b20-17-
InChIKeyAKPGQXFMCHBJPZ-JZJYNLBNSA-N
XLogP5.53
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848880
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126244131
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848134

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (CID 108839983) is (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is CC(NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The InChIKey is AKPGQXFMCHBJPZ-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-18(19-10-4-2-5-11-19)27-24(28)20(16-25)17-26-22-14-8-9-15-23(22)29-21-12-6-3-7-13-21/h2-15,17-18,26H,1H3,(H,27,28)/b20-17-.
What are the key properties of (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108839983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).