(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C18H23N3O4S — CID 108829293

IUPAC(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)NCCc1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O4S/c1-2-21(16-8-10-26(24,25)13-16)12-15(11-19)18(23)20-9-7-14-3-5-17(22)6-4-14/h3-6,12,16,22H,2,7-10,13H2,1H3,(H,20,23)/b15-12-
InChIKeyYQICXUVWXNFZAB-QINSGFPZSA-N
MW377.47 g/mol
LogP0.97
Rot. Bonds7

About (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829293) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829293
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)NCCc1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O4S/c1-2-21(16-8-10-26(24,25)13-16)12-15(11-19)18(23)20-9-7-14-3-5-17(22)6-4-14/h3-6,12,16,22H,2,7-10,13H2,1H3,(H,20,23)/b15-12-
InChIKeyYQICXUVWXNFZAB-QINSGFPZSA-N
XLogP0.97
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833009
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108818118
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108831526
(Z)-N-benzyl-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108842277
(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108828186
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide
CID 108835234
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863453
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829293) is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is CCN(/C=C(/C#N)C(=O)NCCc1ccc(O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is YQICXUVWXNFZAB-QINSGFPZSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-2-21(16-8-10-26(24,25)13-16)12-15(11-19)18(23)20-9-7-14-3-5-17(22)6-4-14/h3-6,12,16,22H,2,7-10,13H2,1H3,(H,20,23)/b15-12-.
What are the key properties of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).