(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C28H22N4O4S2 — CID 90059119

IUPAC(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(/C=C4/C(=O)N(CC)C(=O)C(C#N)=C4C)s3)s2)C1=O
InChIInChI=1S/C28H22N4O4S2/c1-5-31-25(33)19(15(3)21(13-29)27(31)35)11-17-7-9-23(37-17)24-10-8-18(38-24)12-20-16(4)22(14-30)28(36)32(6-2)26(20)34/h7-12H,5-6H2,1-4H3/b19-11+,20-12+
InChIKeyYDPJQUSWLIVJSO-AYKLPDECSA-N
MW542.64 g/mol
LogP4.70
Rot. Bonds5

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

(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 90059119) has the molecular formula C28H22N4O4S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID90059119
Molecular FormulaC28H22N4O4S2
Molecular Weight542.64 g/mol
Exact Mass542.11
IUPAC Name(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(/C=C4/C(=O)N(CC)C(=O)C(C#N)=C4C)s3)s2)C1=O
InChIInChI=1S/C28H22N4O4S2/c1-5-31-25(33)19(15(3)21(13-29)27(31)35)11-17-7-9-23(37-17)24-10-8-18(38-24)12-20-16(4)22(14-30)28(36)32(6-2)26(20)34/h7-12H,5-6H2,1-4H3/b19-11+,20-12+
InChIKeyYDPJQUSWLIVJSO-AYKLPDECSA-N
XLogP4.70
TPSA122.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 90059119) is (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(/C=C4/C(=O)N(CC)C(=O)C(C#N)=C4C)s3)s2)C1=O.
What is the InChIKey of (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YDPJQUSWLIVJSO-AYKLPDECSA-N. The full InChI is InChI=1S/C28H22N4O4S2/c1-5-31-25(33)19(15(3)21(13-29)27(31)35)11-17-7-9-23(37-17)24-10-8-18(38-24)12-20-16(4)22(14-30)28(36)32(6-2)26(20)34/h7-12H,5-6H2,1-4H3/b19-11+,20-12+.
What are the key properties of (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 542.64 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 90059119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).