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

C30H30N2O2S — CID 135798992

IUPAC(3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(CC)cc1
InChIInChI=1S/C30H30N2O2S/c1-4-19-12-14-21(15-13-19)32-22-17-30(2,3)18-23(33)25(22)26(24-11-8-16-35-24)27(29(32)31)28(34)20-9-6-5-7-10-20/h5-16,26,31,34H,4,17-18H2,1-3H3/b28-27+,31-29-
InChIKeyMBAHWWOVUQGHGQ-OGVAXNNSSA-N
MW482.65 g/mol
LogP7.50
Rot. Bonds4

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

(3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135798992) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is (3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)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(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135798992
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC Name(3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(CC)cc1
InChIInChI=1S/C30H30N2O2S/c1-4-19-12-14-21(15-13-19)32-22-17-30(2,3)18-23(33)25(22)26(24-11-8-16-35-24)27(29(32)31)28(34)20-9-6-5-7-10-20/h5-16,26,31,34H,4,17-18H2,1-3H3/b28-27+,31-29-
InChIKeyMBAHWWOVUQGHGQ-OGVAXNNSSA-N
XLogP7.50
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 57.50
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)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(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one (CID 135798992) is (3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)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(phenyl)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(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2cccs2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(CC)cc1.
What is the InChIKey of (3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is MBAHWWOVUQGHGQ-OGVAXNNSSA-N. The full InChI is InChI=1S/C30H30N2O2S/c1-4-19-12-14-21(15-13-19)32-22-17-30(2,3)18-23(33)25(22)26(24-11-8-16-35-24)27(29(32)31)28(34)20-9-6-5-7-10-20/h5-16,26,31,34H,4,17-18H2,1-3H3/b28-27+,31-29-.
What are the key properties of (3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 482.65 g/mol, XLogP of 7.50, 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(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135798992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).