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

C29H28N2O2S — CID 135670875

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

(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135670875) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135670875
• Molecular Formula: C29H28N2O2S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.19
• IUPAC Name: (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-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(CC)cc1
• InChI: InChI=1S/C29H28N2O2S/c1-3-19-11-15-21(16-12-19)31-22-6-4-7-23(32)25(22)26(24-8-5-17-34-24)27(29(31)30)28(33)20-13-9-18(2)10-14-20/h5,8-17,26,30,33H,3-4,6-7H2,1-2H3/b28-27+,30-29-
• InChIKey: PHYDXDDPEFXNGW-FUGFHMGBSA-N
• XLogP: 7.18
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	7.18
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)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (CID 135670875) is (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-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(CC)cc1.

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

The InChIKey is PHYDXDDPEFXNGW-FUGFHMGBSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-3-19-11-15-21(16-12-19)31-22-6-4-7-23(32)25(22)26(24-8-5-17-34-24)27(29(31)30)28(33)20-13-9-18(2)10-14-20/h5,8-17,26,30,33H,3-4,6-7H2,1-2H3/b28-27+,30-29-.

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

(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 468.62 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135670875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).