5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H20ClN3O5S — CID 90699585

About 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90699585) has the molecular formula C28H20ClN3O5S and a molecular weight of 546.00 g/mol. Its IUPAC name is 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90699585
• Molecular Formula: C28H20ClN3O5S
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.08
• IUPAC Name: 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc2cc(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c(Cl)nc2cc1OC
• InChI: InChI=1S/C28H20ClN3O5S/c1-35-23-14-16-12-17(25(29)30-22(16)15-24(23)36-2)13-21-26(33)31-28(38)32(27(21)34)18-8-10-20(11-9-18)37-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,31,33,38)
• InChIKey: UEOCIRBKFYZURV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90699585) is 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc2cc(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c(Cl)nc2cc1OC.

What is the InChIKey of 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is UEOCIRBKFYZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O5S/c1-35-23-14-16-12-17(25(29)30-22(16)15-24(23)36-2)13-21-26(33)31-28(38)32(27(21)34)18-8-10-20(11-9-18)37-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,31,33,38).

What are the key properties of 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 546.00 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90699585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).