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

C25H16FN3O3S — CID 136647467

IUPAC5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Oc3ccccc3)cc2)c(O)c1C=C1C=Nc2cc(F)ccc21
InChIInChI=1S/C25H16FN3O3S/c26-16-6-11-20-15(14-27-22(20)13-16)12-21-23(30)28-25(33)29(24(21)31)17-7-9-19(10-8-17)32-18-4-2-1-3-5-18/h1-14,31H,(H,28,30,33)
InChIKeyGQDWJCLUWORSNR-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.79
Rot. Bonds4

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

5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136647467) has the molecular formula C25H16FN3O3S and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136647467
Molecular FormulaC25H16FN3O3S
Molecular Weight457.49 g/mol
Exact Mass457.09
IUPAC Name5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Oc3ccccc3)cc2)c(O)c1C=C1C=Nc2cc(F)ccc21
InChIInChI=1S/C25H16FN3O3S/c26-16-6-11-20-15(14-27-22(20)13-16)12-21-23(30)28-25(33)29(24(21)31)17-7-9-19(10-8-17)32-18-4-2-1-3-5-18/h1-14,31H,(H,28,30,33)
InChIKeyGQDWJCLUWORSNR-UHFFFAOYSA-N
XLogP5.79
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.79
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

(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
5-(5-Benzyloxy-1H-indol-3-ylmethylene)-1,3-diethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135921196
5-(1H-Indol-3-ylmethylene)-1-(4-methoxy-phenyl)-pyrimidine-2,4,6-trione
CID 135420646
(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135451142
(5E)-1-(4-ethoxyphenyl)-5-(1H-indol-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135477979
5-{[(4-fluorobenzyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379785
5-[(1H-Indol-3-YL)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380851
(5Z)-1-(4-ethoxyphenyl)-5-{[(4-fluorophenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1346865
5-{[(2-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379810
1-(4-Ethoxyphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 3110323
6-Hydroxy-5-(indol-3-ylidenemethyl)-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1040694
5-[(4-fluoroanilino)methylene]-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1134253

Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136647467) is 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Oc3ccccc3)cc2)c(O)c1C=C1C=Nc2cc(F)ccc21.
What is the InChIKey of 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GQDWJCLUWORSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O3S/c26-16-6-11-20-15(14-27-22(20)13-16)12-21-23(30)28-25(33)29(24(21)31)17-7-9-19(10-8-17)32-18-4-2-1-3-5-18/h1-14,31H,(H,28,30,33).
What are the key properties of 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 457.49 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136647467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).