(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide

C16H18N2O4S — CID 44615442

IUPAC(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc(C)c1O
InChIInChI=1S/C16H18N2O4S/c1-10-5-12(6-11(2)15(10)19)7-13(8-17)16(20)18-14-3-4-23(21,22)9-14/h5-7,14,19H,3-4,9H2,1-2H3,(H,18,20)/b13-7+
InChIKeySTUIZJGIASDQKG-NTUHNPAUSA-N
MW334.40 g/mol
LogP1.22
Rot. Bonds3

About (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide (PubChem CID 44615442) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
PubChem CID44615442
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc(C)c1O
InChIInChI=1S/C16H18N2O4S/c1-10-5-12(6-11(2)15(10)19)7-13(8-17)16(20)18-14-3-4-23(21,22)9-14/h5-7,14,19H,3-4,9H2,1-2H3,(H,18,20)/b13-7+
InChIKeySTUIZJGIASDQKG-NTUHNPAUSA-N
XLogP1.22
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 71952369
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 71952368
(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
CID 6181558
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
CID 4115390
(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615310
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 11947557
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259129
3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3583813
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34258996

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide (CID 44615442) is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc(C)c1O.
What is the InChIKey of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is STUIZJGIASDQKG-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10-5-12(6-11(2)15(10)19)7-13(8-17)16(20)18-14-3-4-23(21,22)9-14/h5-7,14,19H,3-4,9H2,1-2H3,(H,18,20)/b13-7+.
What are the key properties of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 334.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 44615442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).