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

C26H22N2O2S — CID 135427517

IUPAC(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccccc1
InChIInChI=1S/C26H22N2O2S/c27-26-24(25(30)17-9-3-1-4-10-17)23(21-15-8-16-31-21)22-19(13-7-14-20(22)29)28(26)18-11-5-2-6-12-18/h1-6,8-12,15-16,23,27,30H,7,13-14H2/b25-24+,27-26-
InChIKeySKMVTJCKZMBWHS-DYORGOFNSA-N
MW426.54 g/mol
LogP6.31
Rot. Bonds3

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

(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135427517) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135427517
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccccc1
InChIInChI=1S/C26H22N2O2S/c27-26-24(25(30)17-9-3-1-4-10-17)23(21-15-8-16-31-21)22-19(13-7-14-20(22)29)28(26)18-11-5-2-6-12-18/h1-6,8-12,15-16,23,27,30H,7,13-14H2/b25-24+,27-26-
InChIKeySKMVTJCKZMBWHS-DYORGOFNSA-N
XLogP6.31
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one (CID 135427517) is (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2cccs2)C2=C(CCCC2=O)N/1c1ccccc1.
What is the InChIKey of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is SKMVTJCKZMBWHS-DYORGOFNSA-N. The full InChI is InChI=1S/C26H22N2O2S/c27-26-24(25(30)17-9-3-1-4-10-17)23(21-15-8-16-31-21)22-19(13-7-14-20(22)29)28(26)18-11-5-2-6-12-18/h1-6,8-12,15-16,23,27,30H,7,13-14H2/b25-24+,27-26-.
What are the key properties of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 426.54 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135427517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).