(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

C26H25N3OS — CID 108849253

IUPAC(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H25N3OS/c1-3-19-11-10-12-20(4-2)25(19)29-26(30)21(17-27)18-28-23-15-8-9-16-24(23)31-22-13-6-5-7-14-22/h5-16,18,28H,3-4H2,1-2H3,(H,29,30)/b21-18-
InChIKeyKLLFDJYUYNDKPB-UZYVYHOESA-N
MW427.57 g/mol
LogP6.42
Rot. Bonds8

About (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (PubChem CID 108849253) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
PubChem CID108849253
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H25N3OS/c1-3-19-11-10-12-20(4-2)25(19)29-26(30)21(17-27)18-28-23-15-8-9-16-24(23)31-22-13-6-5-7-14-22/h5-16,18,28H,3-4H2,1-2H3,(H,29,30)/b21-18-
InChIKeyKLLFDJYUYNDKPB-UZYVYHOESA-N
XLogP6.42
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.42
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-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(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-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849220

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (CID 108849253) is (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The InChIKey is KLLFDJYUYNDKPB-UZYVYHOESA-N. The full InChI is InChI=1S/C26H25N3OS/c1-3-19-11-10-12-20(4-2)25(19)29-26(30)21(17-27)18-28-23-15-8-9-16-24(23)31-22-13-6-5-7-14-22/h5-16,18,28H,3-4H2,1-2H3,(H,29,30)/b21-18-.
What are the key properties of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide has a molecular weight of 427.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108849253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).