(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C14H11BrN2O2S — CID 90039186

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(Br)s2)C1=O
InChIInChI=1S/C14H11BrN2O2S/c1-3-17-13(18)10(6-9-4-5-12(15)20-9)8(2)11(7-16)14(17)19/h4-6H,3H2,1-2H3/b10-6+
InChIKeySCGMZFMQEIEBHZ-UXBLZVDNSA-N
MW351.23 g/mol
LogP3.12
Rot. Bonds2

About (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 90039186) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID90039186
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(Br)s2)C1=O
InChIInChI=1S/C14H11BrN2O2S/c1-3-17-13(18)10(6-9-4-5-12(15)20-9)8(2)11(7-16)14(17)19/h4-6H,3H2,1-2H3/b10-6+
InChIKeySCGMZFMQEIEBHZ-UXBLZVDNSA-N
XLogP3.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 90039186) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(Br)s2)C1=O.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is SCGMZFMQEIEBHZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c1-3-17-13(18)10(6-9-4-5-12(15)20-9)8(2)11(7-16)14(17)19/h4-6H,3H2,1-2H3/b10-6+.
What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 351.23 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 90039186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).