1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H25N3O2S — CID 151947056

About 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 151947056) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 151947056
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)C(=CC=C2C=C(C)N3C(=C2)c2ccccc2-c2ccccc23)C(=O)N(CC)C1=S
• InChI: InChI=1S/C28H25N3O2S/c1-4-29-26(32)23(27(33)30(5-2)28(29)34)15-14-19-16-18(3)31-24-13-9-8-11-21(24)20-10-6-7-12-22(20)25(31)17-19/h6-17H,4-5H2,1-3H3
• InChIKey: TVWFROAEMGMALI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 151947056) is 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=CC=C2C=C(C)N3C(=C2)c2ccccc2-c2ccccc23)C(=O)N(CC)C1=S.

What is the InChIKey of 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is TVWFROAEMGMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-4-29-26(32)23(27(33)30(5-2)28(29)34)15-14-19-16-18(3)31-24-13-9-8-11-21(24)20-10-6-7-12-22(20)25(31)17-19/h6-17H,4-5H2,1-3H3.

What are the key properties of 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 467.59 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 151947056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).