(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide

C26H26N4OS — CID 108857213

IUPAC(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C26H26N4OS/c1-3-30(4-2)22-16-14-21(15-17-22)28-19-20(18-27)26(31)29-24-12-8-9-13-25(24)32-23-10-6-5-7-11-23/h5-17,19,28H,3-4H2,1-2H3,(H,29,31)/b20-19-
InChIKeyGYAJMCLMWREBDG-VXPUYCOJSA-N
MW442.59 g/mol
LogP6.14
Rot. Bonds9

About (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857213) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857213
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C26H26N4OS/c1-3-30(4-2)22-16-14-21(15-17-22)28-19-20(18-27)26(31)29-24-12-8-9-13-25(24)32-23-10-6-5-7-11-23/h5-17,19,28H,3-4H2,1-2H3,(H,29,31)/b20-19-
InChIKeyGYAJMCLMWREBDG-VXPUYCOJSA-N
XLogP6.14
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857324
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857213) is (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide is CCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is GYAJMCLMWREBDG-VXPUYCOJSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-3-30(4-2)22-16-14-21(15-17-22)28-19-20(18-27)26(31)29-24-12-8-9-13-25(24)32-23-10-6-5-7-11-23/h5-17,19,28H,3-4H2,1-2H3,(H,29,31)/b20-19-.
What are the key properties of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 442.59 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).