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

C27H30BrN3O2S — CID 132686332

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

(5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 132686332) has the molecular formula C27H30BrN3O2S and a molecular weight of 540.53 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(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-(4-bromophenyl)-2-sulfanylidene-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 132686332
• Molecular Formula: C27H30BrN3O2S
• Molecular Weight: 540.53 g/mol
• Exact Mass: 539.12
• IUPAC Name: (5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: Cc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3ccc(Br)cc3)C1=O)C(C)CC(C)(C)N2C(C)C
• InChI: InChI=1S/C27H30BrN3O2S/c1-15(2)31-23-11-16(3)18(12-21(23)17(4)14-27(31,5)6)13-22-24(32)29-26(34)30(25(22)33)20-9-7-19(28)8-10-20/h7-13,15,17H,14H2,1-6H3,(H,29,32,34)/b22-13+
• InChIKey: CFWNSNUZYZJRIS-LPYMAVHISA-N
• XLogP: 6.09
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	6.09
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-bromophenyl)-2-sulfanylidene-5-[(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-(4-bromophenyl)-2-sulfanylidene-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 132686332) is (5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(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-(4-bromophenyl)-2-sulfanylidene-5-[(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-(4-bromophenyl)-2-sulfanylidene-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is Cc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3ccc(Br)cc3)C1=O)C(C)CC(C)(C)N2C(C)C.

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

The InChIKey is CFWNSNUZYZJRIS-LPYMAVHISA-N. The full InChI is InChI=1S/C27H30BrN3O2S/c1-15(2)31-23-11-16(3)18(12-21(23)17(4)14-27(31,5)6)13-22-24(32)29-26(34)30(25(22)33)20-9-7-19(28)8-10-20/h7-13,15,17H,14H2,1-6H3,(H,29,32,34)/b22-13+.

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

(5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(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 540.53 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(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 132686332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).