2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C29H21N3O3S — CID 11016465

About 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 11016465) has the molecular formula C29H21N3O3S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 11016465
• Molecular Formula: C29H21N3O3S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.13
• IUPAC Name: 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CN(C)c1ccc(/C=C/c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)c3c2OCCO3)cc1
• InChI: InChI=1S/C29H21N3O3S/c1-32(2)20-10-7-18(8-11-20)9-12-24-28-29(35-14-13-34-28)25(36-24)15-23-26(19(16-30)17-31)21-5-3-4-6-22(21)27(23)33/h3-12,15H,13-14H2,1-2H3/b12-9+,23-15-
• InChIKey: BGMXDGUVBRBOSK-GSNARSAFSA-N
• XLogP: 5.84
• TPSA: 86.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 11016465) is 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)c3c2OCCO3)cc1.

What is the InChIKey of 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is BGMXDGUVBRBOSK-GSNARSAFSA-N. The full InChI is InChI=1S/C29H21N3O3S/c1-32(2)20-10-7-18(8-11-20)9-12-24-28-29(35-14-13-34-28)25(36-24)15-23-26(19(16-30)17-31)21-5-3-4-6-22(21)27(23)33/h3-12,15H,13-14H2,1-2H3/b12-9+,23-15-.

What are the key properties of 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 491.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 11016465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).