1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one

C18H11ClN2O4S — CID 56691656

IUPAC1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one
SMILESO=C1OC(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2ccccc21
InChIInChI=1S/C18H11ClN2O4S/c19-11-7-3-4-8-12(11)21-16(23)13(15(22)20-18(21)26)14-9-5-1-2-6-10(9)17(24)25-14/h1-8,14,23H,(H,20,22,26)
InChIKeyZOADUZNGDBXIAL-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.51
Rot. Bonds2

About 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one

1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 56691656) has the molecular formula C18H11ClN2O4S and a molecular weight of 386.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one
PubChem CID56691656
Molecular FormulaC18H11ClN2O4S
Molecular Weight386.82 g/mol
Exact Mass386.01
IUPAC Name1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one
SMILESO=C1OC(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2ccccc21
InChIInChI=1S/C18H11ClN2O4S/c19-11-7-3-4-8-12(11)21-16(23)13(15(22)20-18(21)26)14-9-5-1-2-6-10(9)17(24)25-14/h1-8,14,23H,(H,20,22,26)
InChIKeyZOADUZNGDBXIAL-UHFFFAOYSA-N
XLogP3.51
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one (CID 56691656) is 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one is O=C1OC(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2ccccc21.
What is the InChIKey of 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZOADUZNGDBXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O4S/c19-11-7-3-4-8-12(11)21-16(23)13(15(22)20-18(21)26)14-9-5-1-2-6-10(9)17(24)25-14/h1-8,14,23H,(H,20,22,26).
What are the key properties of 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one?
1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 386.82 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-hydroxy-5-(3-oxo-1H-2-benzofuran-1-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 56691656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).