(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one

C28H26N2O2S — CID 135787131

About (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135787131) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135787131
• Molecular Formula: C28H26N2O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.17
• IUPAC Name: (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccc(C)cc1
• InChI: InChI=1S/C28H26N2O2S/c1-17-8-12-19(13-9-17)27(32)26-25(23-7-4-16-33-23)24-21(5-3-6-22(24)31)30(28(26)29)20-14-10-18(2)11-15-20/h4,7-16,25,29,32H,3,5-6H2,1-2H3/b27-26+,29-28-
• InChIKey: IBYAYLLGCIXASO-TZZNUMCQSA-N
• XLogP: 6.92
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (CID 135787131) is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccc(C)cc1.

What is the InChIKey of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is IBYAYLLGCIXASO-TZZNUMCQSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-17-8-12-19(13-9-17)27(32)26-25(23-7-4-16-33-23)24-21(5-3-6-22(24)31)30(28(26)29)20-14-10-18(2)11-15-20/h4,7-16,25,29,32H,3,5-6H2,1-2H3/b27-26+,29-28-.

What are the key properties of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 454.60 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-methylphenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135787131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).