(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one

C29H27ClN2O2S — CID 135605663

About (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one

(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135605663) has the molecular formula C29H27ClN2O2S and a molecular weight of 503.07 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135605663
• Molecular Formula: C29H27ClN2O2S
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.15
• IUPAC Name: (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1cccc(C)c1
• InChI: InChI=1S/C29H27ClN2O2S/c1-17-6-4-7-20(14-17)32-21-15-29(2,3)16-22(33)24(21)25(23-8-5-13-35-23)26(28(32)31)27(34)18-9-11-19(30)12-10-18/h4-14,25,31,34H,15-16H2,1-3H3/b27-26+,31-28-
• InChIKey: GKFVFUGZEXARFP-MJURHYRISA-N
• XLogP: 7.90
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	7.90
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-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (CID 135605663) is (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one.

What is the SMILES notation for (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?

The canonical SMILES for (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1cccc(C)c1.

What is the InChIKey of (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is GKFVFUGZEXARFP-MJURHYRISA-N. The full InChI is InChI=1S/C29H27ClN2O2S/c1-17-6-4-7-20(14-17)32-21-15-29(2,3)16-22(33)24(21)25(23-8-5-13-35-23)26(28(32)31)27(34)18-9-11-19(30)12-10-18/h4-14,25,31,34H,15-16H2,1-3H3/b27-26+,31-28-.

What are the key properties of (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?

(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 503.07 g/mol, XLogP of 7.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-7,7-dimethyl-1-(3-methylphenyl)-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135605663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).