1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H25N3O2S — CID 126208940

IUPAC1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(CC)C1=S
InChIInChI=1S/C28H25N3O2S/c1-3-30-26(32)24(27(33)31(4-2)28(30)34)16-22-18-29(25-12-8-7-11-23(22)25)17-19-13-14-20-9-5-6-10-21(20)15-19/h5-16,18H,3-4,17H2,1-2H3
InChIKeyUIRGNYIZRQLJSD-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.22
Rot. Bonds5

About 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126208940) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126208940
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(CC)C1=S
InChIInChI=1S/C28H25N3O2S/c1-3-30-26(32)24(27(33)31(4-2)28(30)34)16-22-18-29(25-12-8-7-11-23(22)25)17-19-13-14-20-9-5-6-10-21(20)15-19/h5-16,18H,3-4,17H2,1-2H3
InChIKeyUIRGNYIZRQLJSD-UHFFFAOYSA-N
XLogP5.22
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126208940) is 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UIRGNYIZRQLJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-3-30-26(32)24(27(33)31(4-2)28(30)34)16-22-18-29(25-12-8-7-11-23(22)25)17-19-13-14-20-9-5-6-10-21(20)15-19/h5-16,18H,3-4,17H2,1-2H3.
What are the key properties of 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 467.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126208940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).