(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C20H20N2O5S — CID 34511400

IUPAC(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C20H20N2O5S/c1-3-27-16-6-4-14(5-7-16)10-17-13(2)18(11-21)20(24)22(19(17)23)15-8-9-28(25,26)12-15/h4-7,10,15H,3,8-9,12H2,1-2H3/b17-10+/t15-/m1/s1
InChIKeyYYEXHZKHLAQOOF-ZXMBATIKSA-N
MW400.46 g/mol
LogP1.86
Rot. Bonds4

About (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 34511400) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID34511400
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C20H20N2O5S/c1-3-27-16-6-4-14(5-7-16)10-17-13(2)18(11-21)20(24)22(19(17)23)15-8-9-28(25,26)12-15/h4-7,10,15H,3,8-9,12H2,1-2H3/b17-10+/t15-/m1/s1
InChIKeyYYEXHZKHLAQOOF-ZXMBATIKSA-N
XLogP1.86
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 34511400) is (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YYEXHZKHLAQOOF-ZXMBATIKSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-27-16-6-4-14(5-7-16)10-17-13(2)18(11-21)20(24)22(19(17)23)15-8-9-28(25,26)12-15/h4-7,10,15H,3,8-9,12H2,1-2H3/b17-10+/t15-/m1/s1.
What are the key properties of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 400.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 34511400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).