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

C31H32N2O2S — CID 135815511

IUPAC(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-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/1c1ccc(CC)cc1
InChIInChI=1S/C31H32N2O2S/c1-5-20-10-14-22(15-11-20)33-23-17-31(3,4)18-24(34)26(23)27(25-7-6-16-36-25)28(30(33)32)29(35)21-12-8-19(2)9-13-21/h6-16,27,32,35H,5,17-18H2,1-4H3/b29-28+,32-30-
InChIKeyBAGZTQJPYRXOQQ-JUSAUZGOSA-N
MW496.68 g/mol
LogP7.81
Rot. Bonds4

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

(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135815511) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135815511
Molecular FormulaC31H32N2O2S
Molecular Weight496.68 g/mol
Exact Mass496.22
IUPAC Name(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-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/1c1ccc(CC)cc1
InChIInChI=1S/C31H32N2O2S/c1-5-20-10-14-22(15-11-20)33-23-17-31(3,4)18-24(34)26(23)27(25-7-6-16-36-25)28(30(33)32)29(35)21-12-8-19(2)9-13-21/h6-16,27,32,35H,5,17-18H2,1-4H3/b29-28+,32-30-
InChIKeyBAGZTQJPYRXOQQ-JUSAUZGOSA-N
XLogP7.81
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 57.81
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)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (CID 135815511) is (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-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/1c1ccc(CC)cc1.
What is the InChIKey of (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is BAGZTQJPYRXOQQ-JUSAUZGOSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-5-20-10-14-22(15-11-20)33-23-17-31(3,4)18-24(34)26(23)27(25-7-6-16-36-25)28(30(33)32)29(35)21-12-8-19(2)9-13-21/h6-16,27,32,35H,5,17-18H2,1-4H3/b29-28+,32-30-.
What are the key properties of (3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 496.68 g/mol, XLogP of 7.81, 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-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135815511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).