2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

C33H28N4O3S — CID 126250137

About 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 126250137) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• PubChem CID: 126250137
• Molecular Formula: C33H28N4O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• SMILES: Cc1ccc(C)c(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(OCc5ccccc5C#N)cc4)c3C)C(=O)NC2=S)c1
• InChI: InChI=1S/C33H28N4O3S/c1-20-9-10-21(2)30(15-20)37-32(39)29(31(38)35-33(37)41)17-26-16-22(3)36(23(26)4)27-11-13-28(14-12-27)40-19-25-8-6-5-7-24(25)18-34/h5-17H,19H2,1-4H3,(H,35,38,41)/b29-17+
• InChIKey: ZPAQCCVHOVSDGB-STBIYBPSSA-N
• XLogP: 5.99
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 126250137) is 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is Cc1ccc(C)c(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(OCc5ccccc5C#N)cc4)c3C)C(=O)NC2=S)c1.

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

The InChIKey is ZPAQCCVHOVSDGB-STBIYBPSSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-20-9-10-21(2)30(15-20)37-32(39)29(31(38)35-33(37)41)17-26-16-22(3)36(23(26)4)27-11-13-28(14-12-27)40-19-25-8-6-5-7-24(25)18-34/h5-17H,19H2,1-4H3,(H,35,38,41)/b29-17+.

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

2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 560.68 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126250137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).