(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H27N3O2S — CID 99888189

IUPAC(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H27N3O2S/c1-6-28-22-12-11-18(13-19(22)17(3)15-26(28,4)5)14-20-23(30)27-25(32)29(24(20)31)21-10-8-7-9-16(21)2/h7-15H,6H2,1-5H3,(H,27,30,32)/b20-14+
InChIKeyJWQOTGLMWOVFAX-XSFVSMFZSA-N
MW445.59 g/mol
LogP4.85
Rot. Bonds3

About (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 99888189) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID99888189
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H27N3O2S/c1-6-28-22-12-11-18(13-19(22)17(3)15-26(28,4)5)14-20-23(30)27-25(32)29(24(20)31)21-10-8-7-9-16(21)2/h7-15H,6H2,1-5H3,(H,27,30,32)/b20-14+
InChIKeyJWQOTGLMWOVFAX-XSFVSMFZSA-N
XLogP4.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

(5E)-1-(2-ethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888143
(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888193
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866494
(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99888157
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866435
(5E)-1-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866452
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860228
(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887337
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868366

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 99888189) is (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JWQOTGLMWOVFAX-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-6-28-22-12-11-18(13-19(22)17(3)15-26(28,4)5)14-20-23(30)27-25(32)29(24(20)31)21-10-8-7-9-16(21)2/h7-15H,6H2,1-5H3,(H,27,30,32)/b20-14+.
What are the key properties of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 445.59 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99888189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).