6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

C17H14N2O3S — CID 44724986

IUPAC6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1cc(-c2cc(=O)n(-c3ccccc3)c(=S)[nH]2)ccc1O
InChIInChI=1S/C17H14N2O3S/c1-22-15-9-11(7-8-14(15)20)13-10-16(21)19(17(23)18-13)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,23)
InChIKeyKSEFHDRMEUKEOX-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.28
Rot. Bonds3

About 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 44724986) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID44724986
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1cc(-c2cc(=O)n(-c3ccccc3)c(=S)[nH]2)ccc1O
InChIInChI=1S/C17H14N2O3S/c1-22-15-9-11(7-8-14(15)20)13-10-16(21)19(17(23)18-13)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,23)
InChIKeyKSEFHDRMEUKEOX-UHFFFAOYSA-N
XLogP3.28
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 44724986) is 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is COc1cc(-c2cc(=O)n(-c3ccccc3)c(=S)[nH]2)ccc1O.
What is the InChIKey of 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KSEFHDRMEUKEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-22-15-9-11(7-8-14(15)20)13-10-16(21)19(17(23)18-13)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,23).
What are the key properties of 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 326.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 44724986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).