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

C29H28N2O2S — CID 135846710

IUPAC(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1
InChIInChI=1S/C29H28N2O2S/c1-18-11-13-19(14-12-18)27(33)26-25(23-10-7-15-34-23)24-21(16-29(2,3)17-22(24)32)31(28(26)30)20-8-5-4-6-9-20/h4-15,25,30,33H,16-17H2,1-3H3/b27-26+,30-28-
InChIKeyAXUXCLWACWWOBS-LXWBOPCWSA-N
MW468.62 g/mol
LogP7.25
Rot. Bonds3

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

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135846710) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135846710
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1
InChIInChI=1S/C29H28N2O2S/c1-18-11-13-19(14-12-18)27(33)26-25(23-10-7-15-34-23)24-21(16-29(2,3)17-22(24)32)31(28(26)30)20-8-5-4-6-9-20/h4-15,25,30,33H,16-17H2,1-3H3/b27-26+,30-28-
InChIKeyAXUXCLWACWWOBS-LXWBOPCWSA-N
XLogP7.25
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 57.25
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-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (CID 135846710) is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1.
What is the InChIKey of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is AXUXCLWACWWOBS-LXWBOPCWSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-18-11-13-19(14-12-18)27(33)26-25(23-10-7-15-34-23)24-21(16-29(2,3)17-22(24)32)31(28(26)30)20-8-5-4-6-9-20/h4-15,25,30,33H,16-17H2,1-3H3/b27-26+,30-28-.
What are the key properties of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 468.62 g/mol, XLogP of 7.25, 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-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135846710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).