5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

C23H18N2O2S — CID 42617958

IUPAC5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C23H18N2O2S/c26-20-12-11-17(15-7-3-1-4-8-15)13-18(20)14-19-21(16-9-5-2-6-10-16)24-23(28)25-22(19)27/h1-13,26H,14H2,(H2,24,25,27,28)
InChIKeyMOPWQNGYHPKZOW-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.06
Rot. Bonds4

About 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 42617958) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID42617958
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C23H18N2O2S/c26-20-12-11-17(15-7-3-1-4-8-15)13-18(20)14-19-21(16-9-5-2-6-10-16)24-23(28)25-22(19)27/h1-13,26H,14H2,(H2,24,25,27,28)
InChIKeyMOPWQNGYHPKZOW-UHFFFAOYSA-N
XLogP5.06
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 42617958) is 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1cc(-c2ccccc2)ccc1O.
What is the InChIKey of 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MOPWQNGYHPKZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c26-20-12-11-17(15-7-3-1-4-8-15)13-18(20)14-19-21(16-9-5-2-6-10-16)24-23(28)25-22(19)27/h1-13,26H,14H2,(H2,24,25,27,28).
What are the key properties of 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 386.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 42617958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).