(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide

C15H16N2O4S — CID 6040221

IUPAC(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H16N2O4S/c1-21-14-4-2-3-11(8-14)7-12(9-16)15(18)17-13-5-6-22(19,20)10-13/h2-4,7-8,13H,5-6,10H2,1H3,(H,17,18)/b12-7+
InChIKeyWSHCPQWNPPJHSC-KPKJPENVSA-N
MW320.37 g/mol
LogP0.91
Rot. Bonds4

About (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 6040221) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID6040221
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H16N2O4S/c1-21-14-4-2-3-11(8-14)7-12(9-16)15(18)17-13-5-6-22(19,20)10-13/h2-4,7-8,13H,5-6,10H2,1H3,(H,17,18)/b12-7+
InChIKeyWSHCPQWNPPJHSC-KPKJPENVSA-N
XLogP0.91
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methoxyphenyl)acrylamide
CID 6147159
2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 25163860
(2S,4S)-1-((R)-3-(3-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10160012
(S)-1-((R)-3-(4-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)pyrrolidine-2-carbonitrile
CID 44406234
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5987100
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6222244
(Z)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(5-(4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)propanamide
CID 6226350
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-(3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6226673
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 6227474
(Z)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamide
CID 6237751
(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 6244123
(E)-3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)acrylamide
CID 16265615

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide (CID 6040221) is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is WSHCPQWNPPJHSC-KPKJPENVSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-21-14-4-2-3-11(8-14)7-12(9-16)15(18)17-13-5-6-22(19,20)10-13/h2-4,7-8,13H,5-6,10H2,1H3,(H,17,18)/b12-7+.
What are the key properties of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 320.37 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 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-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6040221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).