4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile

C24H16N4O2S — CID 132933822

IUPAC4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile
SMILESCN(C)c1ccc(/C=C/c2ccc(C#N)c(N3C(=O)c4ccccc4C3=O)c2C#N)s1
InChIInChI=1S/C24H16N4O2S/c1-27(2)21-12-11-17(31-21)10-9-15-7-8-16(13-25)22(20(15)14-26)28-23(29)18-5-3-4-6-19(18)24(28)30/h3-12H,1-2H3/b10-9+
InChIKeyZPPULVCQMQRAFV-MDZDMXLPSA-N
MW424.49 g/mol
LogP4.53
Rot. Bonds4

About 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile

4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 132933822) has the molecular formula C24H16N4O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile
PubChem CID132933822
Molecular FormulaC24H16N4O2S
Molecular Weight424.49 g/mol
Exact Mass424.10
IUPAC Name4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile
SMILESCN(C)c1ccc(/C=C/c2ccc(C#N)c(N3C(=O)c4ccccc4C3=O)c2C#N)s1
InChIInChI=1S/C24H16N4O2S/c1-27(2)21-12-11-17(31-21)10-9-15-7-8-16(13-25)22(20(15)14-26)28-23(29)18-5-3-4-6-19(18)24(28)30/h3-12H,1-2H3/b10-9+
InChIKeyZPPULVCQMQRAFV-MDZDMXLPSA-N
XLogP4.53
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile (CID 132933822) is 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile is CN(C)c1ccc(/C=C/c2ccc(C#N)c(N3C(=O)c4ccccc4C3=O)c2C#N)s1.
What is the InChIKey of 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is ZPPULVCQMQRAFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H16N4O2S/c1-27(2)21-12-11-17(31-21)10-9-15-7-8-16(13-25)22(20(15)14-26)28-23(29)18-5-3-4-6-19(18)24(28)30/h3-12H,1-2H3/b10-9+.
What are the key properties of 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile?
4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 424.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-2-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 132933822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).