(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

C23H27N3O2S — CID 50868424

IUPAC(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3CCC)C(=O)NC1=S
InChIInChI=1S/C23H27N3O2S/c1-6-10-25-21(28)18(20(27)24-22(25)29)13-16-8-9-19-17(12-16)15(3)14-23(4,5)26(19)11-7-2/h6,8-9,12-14H,1,7,10-11H2,2-5H3,(H,24,27,29)/b18-13+
InChIKeyQEHZKKUEFKCZGI-QGOAFFKASA-N
MW409.56 g/mol
LogP3.91
Rot. Bonds5

About (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 50868424) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID50868424
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3CCC)C(=O)NC1=S
InChIInChI=1S/C23H27N3O2S/c1-6-10-25-21(28)18(20(27)24-22(25)29)13-16-8-9-19-17(12-16)15(3)14-23(4,5)26(19)11-7-2/h6,8-9,12-14H,1,7,10-11H2,2-5H3,(H,24,27,29)/b18-13+
InChIKeyQEHZKKUEFKCZGI-QGOAFFKASA-N
XLogP3.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868366
(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
1,3-diphenyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868116
(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
(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)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888189
(5E)-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50868411
(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-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868507
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323

Frequently Asked Questions

What is the IUPAC name of (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 50868424) is (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3CCC)C(=O)NC1=S.
What is the InChIKey of (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is QEHZKKUEFKCZGI-QGOAFFKASA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-6-10-25-21(28)18(20(27)24-22(25)29)13-16-8-9-19-17(12-16)15(3)14-23(4,5)26(19)11-7-2/h6,8-9,12-14H,1,7,10-11H2,2-5H3,(H,24,27,29)/b18-13+.
What are the key properties of (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 409.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50868424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).