5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C17H10N2O5S — CID 57390864

IUPAC5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1
InChIInChI=1S/C17H10N2O5S/c20-14-12(15(21)19-17(23)18-14)6-10-2-4-13(25-10)8-1-3-11-9(5-8)7-24-16(11)22/h1-6H,7H2,(H2,18,19,20,21,23)
InChIKeyLYFBDLCSBGNRFM-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.83
Rot. Bonds2

About 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 57390864) has the molecular formula C17H10N2O5S and a molecular weight of 354.34 g/mol. Its IUPAC name is 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID57390864
Molecular FormulaC17H10N2O5S
Molecular Weight354.34 g/mol
Exact Mass354.03
IUPAC Name5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1
InChIInChI=1S/C17H10N2O5S/c20-14-12(15(21)19-17(23)18-14)6-10-2-4-13(25-10)8-1-3-11-9(5-8)7-24-16(11)22/h1-6H,7H2,(H2,18,19,20,21,23)
InChIKeyLYFBDLCSBGNRFM-UHFFFAOYSA-N
XLogP1.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
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'}

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Related Compounds

(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53259659
5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 57397968
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]imidazolidine-2,4-dione
CID 53259660
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
CID 53261773
1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 57392684
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57399612
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57399611
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one
CID 57399613
(e,z)-5-{[5-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)-2-thienyl]methylene}-2,4-imidazolidinedione
CID 129858224
(e,z)-5-{[5-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)-2-thienyl]methylene}-2-thioxo-4-imidazolidinone
CID 129858281
3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
CID 67261402
(3E)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
CID 71293869

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 57390864) is 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1.
What is the InChIKey of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LYFBDLCSBGNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O5S/c20-14-12(15(21)19-17(23)18-14)6-10-2-4-13(25-10)8-1-3-11-9(5-8)7-24-16(11)22/h1-6H,7H2,(H2,18,19,20,21,23).
What are the key properties of 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 354.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 57390864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).