2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide

C29H23FN4O3S — CID 126387114

About 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide

2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126387114) has the molecular formula C29H23FN4O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126387114
• Molecular Formula: C29H23FN4O3S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C(=O)NC2=S)cc1
• InChI: InChI=1S/C29H23FN4O3S/c1-2-18-7-13-22(14-8-18)34-28(37)24(27(36)32-29(34)38)15-19-16-33(25-6-4-3-5-23(19)25)17-26(35)31-21-11-9-20(30)10-12-21/h3-16H,2,17H2,1H3,(H,31,35)(H,32,36,38)/b24-15+
• InChIKey: OQRRUEZDKFANDB-BUVRLJJBSA-N
• XLogP: 4.81
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (CID 126387114) is 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is CCc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C(=O)NC2=S)cc1.

What is the InChIKey of 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is OQRRUEZDKFANDB-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H23FN4O3S/c1-2-18-7-13-22(14-8-18)34-28(37)24(27(36)32-29(34)38)15-19-16-33(25-6-4-3-5-23(19)25)17-26(35)31-21-11-9-20(30)10-12-21/h3-16H,2,17H2,1H3,(H,31,35)(H,32,36,38)/b24-15+.

What are the key properties of 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?

2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 526.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126387114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).