2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

C30H24N4O2S — CID 126240834

About 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126240834) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 126240834
• Molecular Formula: C30H24N4O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• SMILES: CC(C)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)cc1
• InChI: InChI=1S/C30H24N4O2S/c1-19(2)20-11-13-24(14-12-20)34-29(36)26(28(35)32-30(34)37)15-23-18-33(27-10-6-5-9-25(23)27)17-22-8-4-3-7-21(22)16-31/h3-15,18-19H,17H2,1-2H3,(H,32,35,37)/b26-15+
• InChIKey: OIHKECLNSXODLV-CVKSISIWSA-N
• XLogP: 5.52
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 126240834) is 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is CC(C)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)cc1.

What is the InChIKey of 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The InChIKey is OIHKECLNSXODLV-CVKSISIWSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-19(2)20-11-13-24(14-12-20)34-29(36)26(28(35)32-30(34)37)15-23-18-33(27-10-6-5-9-25(23)27)17-22-8-4-3-7-21(22)16-31/h3-15,18-19H,17H2,1-2H3,(H,32,35,37)/b26-15+.

What are the key properties of 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 504.62 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126240834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).