(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide

C16H16N2O3S — CID 6181558

IUPAC(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccccc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H16N2O3S/c17-11-14(8-4-7-13-5-2-1-3-6-13)16(19)18-15-9-10-22(20,21)12-15/h1-8,15H,9-10,12H2,(H,18,19)/b7-4+,14-8+
InChIKeyHIZRJTUEEKCQPM-CUJDEGIUSA-N
MW316.38 g/mol
LogP1.45
Rot. Bonds4

About (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide

(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide (PubChem CID 6181558) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
PubChem CID6181558
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccccc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H16N2O3S/c17-11-14(8-4-7-13-5-2-1-3-6-13)16(19)18-15-9-10-22(20,21)12-15/h1-8,15H,9-10,12H2,(H,18,19)/b7-4+,14-8+
InChIKeyHIZRJTUEEKCQPM-CUJDEGIUSA-N
XLogP1.45
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-N-(2-methylcyclohexyl)-5-phenylpenta-2,4-dienamide
CID 5349952
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
CID 4115390
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 44615442
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
N-(1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51240387
(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
CID 126392520
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
(2E,4E)-2-cyano-N-(4-fluorophenyl)-5-phenylpenta-2,4-dienamide
CID 6106364

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide (CID 6181558) is (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide is N#C/C(=C\C=C\c1ccccc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide?
The InChIKey is HIZRJTUEEKCQPM-CUJDEGIUSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-11-14(8-4-7-13-5-2-1-3-6-13)16(19)18-15-9-10-22(20,21)12-15/h1-8,15H,9-10,12H2,(H,18,19)/b7-4+,14-8+.
What are the key properties of (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide?
(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide has a molecular weight of 316.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide is sourced from PubChem (CID 6181558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).