2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile

C23H17N3O2S — CID 6372164

IUPAC2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile
SMILESCCOc1ccc(/C=C(/C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIInChI=1S/C23H17N3O2S/c1-2-28-19-10-8-17(9-11-19)14-21(23(27)22-7-5-13-29-22)26-12-4-3-6-20(26)18(15-24)16-25/h3-14H,2H2,1H3/b21-14-
InChIKeyXCOJUKQUKDGVBR-STZFKDTASA-N
MW399.48 g/mol
LogP5.06
Rot. Bonds6

About 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile

2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile (PubChem CID 6372164) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile
PubChem CID6372164
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile
SMILESCCOc1ccc(/C=C(/C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIInChI=1S/C23H17N3O2S/c1-2-28-19-10-8-17(9-11-19)14-21(23(27)22-7-5-13-29-22)26-12-4-3-6-20(26)18(15-24)16-25/h3-14H,2H2,1H3/b21-14-
InChIKeyXCOJUKQUKDGVBR-STZFKDTASA-N
XLogP5.06
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile (CID 6372164) is 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile is CCOc1ccc(/C=C(/C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1.
What is the InChIKey of 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile?
The InChIKey is XCOJUKQUKDGVBR-STZFKDTASA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-2-28-19-10-8-17(9-11-19)14-21(23(27)22-7-5-13-29-22)26-12-4-3-6-20(26)18(15-24)16-25/h3-14H,2H2,1H3/b21-14-.
What are the key properties of 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile?
2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile has a molecular weight of 399.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile is sourced from PubChem (CID 6372164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).