(5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H33N3O2S — CID 124649310

About (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124649310) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124649310
• Molecular Formula: C28H33N3O2S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.23
• IUPAC Name: (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1c2cc(C)c(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C28H33N3O2S/c1-8-30-24-12-18(4)20(13-22(24)19(5)15-28(30,6)7)14-23-25(32)29-27(34)31(26(23)33)21-10-16(2)9-17(3)11-21/h9-14,19H,8,15H2,1-7H3,(H,29,32,34)/b23-14+/t19-/m1/s1
• InChIKey: KRZGQZNFSKACMY-IXOWOOARSA-N
• XLogP: 5.56
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.56
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-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124649310) is (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1c2cc(C)c(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc2[C@H](C)CC1(C)C.

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

The InChIKey is KRZGQZNFSKACMY-IXOWOOARSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-8-30-24-12-18(4)20(13-22(24)19(5)15-28(30,6)7)14-23-25(32)29-27(34)31(26(23)33)21-10-16(2)9-17(3)11-21/h9-14,19H,8,15H2,1-7H3,(H,29,32,34)/b23-14+/t19-/m1/s1.

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

(5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 475.66 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124649310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).