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

C19H14N2O5S — CID 57392684

IUPAC1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N(C)C1=O
InChIInChI=1S/C19H14N2O5S/c1-20-16(22)14(17(23)21(2)19(20)25)8-12-4-6-15(27-12)10-3-5-13-11(7-10)9-26-18(13)24/h3-8H,9H2,1-2H3
InChIKeyLSWWNGMRAACSGJ-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.52
Rot. Bonds2

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

1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 57392684) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID57392684
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N(C)C1=O
InChIInChI=1S/C19H14N2O5S/c1-20-16(22)14(17(23)21(2)19(20)25)8-12-4-6-15(27-12)10-3-5-13-11(7-10)9-26-18(13)24/h3-8H,9H2,1-2H3
InChIKeyLSWWNGMRAACSGJ-UHFFFAOYSA-N
XLogP2.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 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) is 1,3-dimethyl-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 1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LSWWNGMRAACSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-20-16(22)14(17(23)21(2)19(20)25)8-12-4-6-15(27-12)10-3-5-13-11(7-10)9-26-18(13)24/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-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 382.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-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 57392684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).