(5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

C28H33N3O2S — CID 132944171

About (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

(5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 132944171) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 132944171
• Molecular Formula: C28H33N3O2S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.23
• IUPAC Name: (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)C(C)CC(C)(C)N4C(C)C)C(=O)NC2=S)cc1
• InChI: InChI=1S/C28H33N3O2S/c1-7-19-8-11-21(12-9-19)30-26(33)23(25(32)29-27(30)34)15-20-10-13-24-22(14-20)18(4)16-28(5,6)31(24)17(2)3/h8-15,17-18H,7,16H2,1-6H3,(H,29,32,34)/b23-15+
• InChIKey: JKIVTCNNQPXNEP-HZHRSRAPSA-N
• XLogP: 5.58
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.58
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-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 132944171) is (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)C(C)CC(C)(C)N4C(C)C)C(=O)NC2=S)cc1.

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

The InChIKey is JKIVTCNNQPXNEP-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-7-19-8-11-21(12-9-19)30-26(33)23(25(32)29-27(30)34)15-20-10-13-24-22(14-20)18(4)16-28(5,6)31(24)17(2)3/h8-15,17-18H,7,16H2,1-6H3,(H,29,32,34)/b23-15+.

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

(5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 475.66 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 132944171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).