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

C29H23FN4O5S — CID 126077205

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

2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126077205) has the molecular formula C29H23FN4O5S and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126077205
• Molecular Formula: C29H23FN4O5S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.14
• IUPAC Name: 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C(=O)NC2=S)c(OC)c1
• InChI: InChI=1S/C29H23FN4O5S/c1-38-20-11-12-24(25(14-20)39-2)34-28(37)22(27(36)32-29(34)40)13-17-15-33(23-6-4-3-5-21(17)23)16-26(35)31-19-9-7-18(30)8-10-19/h3-15H,16H2,1-2H3,(H,31,35)(H,32,36,40)/b22-13+
• InChIKey: HADVUHZADVMEMV-LPYMAVHISA-N
• XLogP: 4.27
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (CID 126077205) is 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C(=O)NC2=S)c(OC)c1.

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

The InChIKey is HADVUHZADVMEMV-LPYMAVHISA-N. The full InChI is InChI=1S/C29H23FN4O5S/c1-38-20-11-12-24(25(14-20)39-2)34-28(37)22(27(36)32-29(34)40)13-17-15-33(23-6-4-3-5-21(17)23)16-26(35)31-19-9-7-18(30)8-10-19/h3-15H,16H2,1-2H3,(H,31,35)(H,32,36,40)/b22-13+.

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

2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 558.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126077205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).