6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C26H19N3O3S — CID 136633172

IUPAC6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc2c(c1)N=CC2=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C26H19N3O3S/c1-16-7-12-21-17(15-27-23(21)13-16)14-22-24(30)28-26(33)29(25(22)31)18-8-10-20(11-9-18)32-19-5-3-2-4-6-19/h2-15,31H,1H3,(H,28,30,33)
InChIKeyPIHNJSNNZQFGKI-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.96
Rot. Bonds4

About 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136633172) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136633172
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Name6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc2c(c1)N=CC2=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C26H19N3O3S/c1-16-7-12-21-17(15-27-23(21)13-16)14-22-24(30)28-26(33)29(25(22)31)18-8-10-20(11-9-18)32-19-5-3-2-4-6-19/h2-15,31H,1H3,(H,28,30,33)
InChIKeyPIHNJSNNZQFGKI-UHFFFAOYSA-N
XLogP5.96
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136655184
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136623102
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 1360329
benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
CID 90886825

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136633172) is 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccc2c(c1)N=CC2=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PIHNJSNNZQFGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-16-7-12-21-17(15-27-23(21)13-16)14-22-24(30)28-26(33)29(25(22)31)18-8-10-20(11-9-18)32-19-5-3-2-4-6-19/h2-15,31H,1H3,(H,28,30,33).
What are the key properties of 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 453.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136633172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).