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

C29H21F3N4O3S — CID 126255393

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

2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126255393) has the molecular formula C29H21F3N4O3S and a molecular weight of 562.57 g/mol. Its IUPAC name is 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126255393
• Molecular Formula: C29H21F3N4O3S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2cc(/C=C3\C(=O)NC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C29H21F3N4O3S/c1-17-9-11-20(12-10-17)33-25(37)16-35-15-18(22-7-2-3-8-24(22)35)13-23-26(38)34-28(40)36(27(23)39)21-6-4-5-19(14-21)29(30,31)32/h2-15H,16H2,1H3,(H,33,37)(H,34,38,40)/b23-13+
• InChIKey: MVPDLWRJVJUXKK-YDZHTSKRSA-N
• XLogP: 5.44
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	5.44
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)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide (CID 126255393) is 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cc(/C=C3\C(=O)NC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)c3ccccc32)cc1.

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

The InChIKey is MVPDLWRJVJUXKK-YDZHTSKRSA-N. The full InChI is InChI=1S/C29H21F3N4O3S/c1-17-9-11-20(12-10-17)33-25(37)16-35-15-18(22-7-2-3-8-24(22)35)13-23-26(38)34-28(40)36(27(23)39)21-6-4-5-19(14-21)29(30,31)32/h2-15H,16H2,1H3,(H,33,37)(H,34,38,40)/b23-13+.

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

2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 562.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126255393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).