(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

C16H21NO5S — CID 6244123

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H21NO5S/c1-17(13-8-9-23(19,20)11-13)16(18)7-5-12-4-6-14(21-2)15(10-12)22-3/h4-7,10,13H,8-9,11H2,1-3H3/b7-5+
InChIKeyOQANTSMSTMYFQA-FNORWQNLSA-N
MW339.41 g/mol
LogP1.36
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (PubChem CID 6244123) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
PubChem CID6244123
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H21NO5S/c1-17(13-8-9-23(19,20)11-13)16(18)7-5-12-4-6-14(21-2)15(10-12)22-3/h4-7,10,13H,8-9,11H2,1-3H3/b7-5+
InChIKeyOQANTSMSTMYFQA-FNORWQNLSA-N
XLogP1.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (CID 6244123) is (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The InChIKey is OQANTSMSTMYFQA-FNORWQNLSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-17(13-8-9-23(19,20)11-13)16(18)7-5-12-4-6-14(21-2)15(10-12)22-3/h4-7,10,13H,8-9,11H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide has a molecular weight of 339.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 6244123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).