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

C29H35N3O2S — CID 125043429

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

(5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 125043429) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 125043429
• Molecular Formula: C29H35N3O2S
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.24
• IUPAC Name: (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
• SMILES: CCc1ccccc1N1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)C(=O)NC1=S
• InChI: InChI=1S/C29H35N3O2S/c1-8-20-11-9-10-12-24(20)31-27(34)23(26(33)30-28(31)35)15-21-14-22-19(5)16-29(6,7)32(17(2)3)25(22)13-18(21)4/h9-15,17,19H,8,16H2,1-7H3,(H,30,33,35)/b23-15+/t19-/m1/s1
• InChIKey: KJQNOCWFIGFOIQ-SYVPYPDPSA-N
• XLogP: 5.89
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	5.89
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-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione (CID 125043429) is (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione is CCc1ccccc1N1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)C(=O)NC1=S.

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

The InChIKey is KJQNOCWFIGFOIQ-SYVPYPDPSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-8-20-11-9-10-12-24(20)31-27(34)23(26(33)30-28(31)35)15-21-14-22-19(5)16-29(6,7)32(17(2)3)25(22)13-18(21)4/h9-15,17,19H,8,16H2,1-7H3,(H,30,33,35)/b23-15+/t19-/m1/s1.

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

(5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 489.69 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 125043429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).