5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C20H15N3O4S — CID 91146231

IUPAC5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C(c3ccccc3)c3ccsc3)[nH]c(=O)c12
InChIInChI=1S/C20H15N3O4S/c1-2-12-10-15(24)26-19-16(12)18(25)21-20(22-19)27-23-17(14-8-9-28-11-14)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,21,22,25)
InChIKeyBJKGXVREPLEIOM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.33
Rot. Bonds5

About 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 91146231) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID91146231
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C(c3ccccc3)c3ccsc3)[nH]c(=O)c12
InChIInChI=1S/C20H15N3O4S/c1-2-12-10-15(24)26-19-16(12)18(25)21-20(22-19)27-23-17(14-8-9-28-11-14)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,21,22,25)
InChIKeyBJKGXVREPLEIOM-UHFFFAOYSA-N
XLogP3.33
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 91146231) is 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C(c3ccccc3)c3ccsc3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BJKGXVREPLEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-2-12-10-15(24)26-19-16(12)18(25)21-20(22-19)27-23-17(14-8-9-28-11-14)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,21,22,25).
What are the key properties of 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 393.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[phenyl(thiophen-3-yl)methylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 91146231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).