(5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H29N3O2S — CID 132674296

About (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 132674296) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 132674296
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cccc(N2C(=O)/C(=C/c3cc4c(cc3C)N(C)C(C)(C)CC4C)C(=O)NC2=S)c1
• InChI: InChI=1S/C26H29N3O2S/c1-15-8-7-9-19(10-15)29-24(31)21(23(30)27-25(29)32)13-18-12-20-17(3)14-26(4,5)28(6)22(20)11-16(18)2/h7-13,17H,14H2,1-6H3,(H,27,30,32)/b21-13+
• InChIKey: HZVDJSMNYLZGNO-FYJGNVAPSA-N
• XLogP: 4.86
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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 (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 132674296) is (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C/c3cc4c(cc3C)N(C)C(C)(C)CC4C)C(=O)NC2=S)c1.

What is the InChIKey of (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is HZVDJSMNYLZGNO-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-15-8-7-9-19(10-15)29-24(31)21(23(30)27-25(29)32)13-18-12-20-17(3)14-26(4,5)28(6)22(20)11-16(18)2/h7-13,17H,14H2,1-6H3,(H,27,30,32)/b21-13+.

What are the key properties of (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 447.60 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 132674296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).