(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

C22H25N3O3S — CID 108857324

IUPAC(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESCCOC(CN/C=C(/C#N)C(=O)Nc1ccccc1Sc1ccccc1)OCC
InChIInChI=1S/C22H25N3O3S/c1-3-27-21(28-4-2)16-24-15-17(14-23)22(26)25-19-12-8-9-13-20(19)29-18-10-6-5-7-11-18/h5-13,15,21,24H,3-4,16H2,1-2H3,(H,25,26)/b17-15-
InChIKeyHZNNXJZIHLRPGM-ICFOKQHNSA-N
MW411.53 g/mol
LogP4.17
Rot. Bonds11

About (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857324) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857324
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESCCOC(CN/C=C(/C#N)C(=O)Nc1ccccc1Sc1ccccc1)OCC
InChIInChI=1S/C22H25N3O3S/c1-3-27-21(28-4-2)16-24-15-17(14-23)22(26)25-19-12-8-9-13-20(19)29-18-10-6-5-7-11-18/h5-13,15,21,24H,3-4,16H2,1-2H3,(H,25,26)/b17-15-
InChIKeyHZNNXJZIHLRPGM-ICFOKQHNSA-N
XLogP4.17
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857019
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(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-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855832
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857183
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857324) is (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is CCOC(CN/C=C(/C#N)C(=O)Nc1ccccc1Sc1ccccc1)OCC.
What is the InChIKey of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is HZNNXJZIHLRPGM-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-27-21(28-4-2)16-24-15-17(14-23)22(26)25-19-12-8-9-13-20(19)29-18-10-6-5-7-11-18/h5-13,15,21,24H,3-4,16H2,1-2H3,(H,25,26)/b17-15-.
What are the key properties of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 411.53 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).