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

C24H23N3O4S — CID 2188794

IUPAC(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C24H23N3O4S/c1-3-27-23(29)20(22(28)25-24(27)32)14-16-15-26(21-7-5-4-6-19(16)21)12-13-31-18-10-8-17(30-2)9-11-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,28,32)/b20-14+
InChIKeyJHSJVVFLYOZRRN-XSFVSMFZSA-N
MW449.53 g/mol
LogP3.38
Rot. Bonds7

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

(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2188794) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2188794
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C24H23N3O4S/c1-3-27-23(29)20(22(28)25-24(27)32)14-16-15-26(21-7-5-4-6-19(16)21)12-13-31-18-10-8-17(30-2)9-11-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,28,32)/b20-14+
InChIKeyJHSJVVFLYOZRRN-XSFVSMFZSA-N
XLogP3.38
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}

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Related Compounds

(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714240
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395356
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 4258236
1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3249351
(3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6276779

Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2188794) is (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JHSJVVFLYOZRRN-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-27-23(29)20(22(28)25-24(27)32)14-16-15-26(21-7-5-4-6-19(16)21)12-13-31-18-10-8-17(30-2)9-11-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,28,32)/b20-14+.
What are the key properties of (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 449.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2188794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).