5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C25H15ClFN3O3S — CID 136648158

IUPAC5-[(4-chloro-7-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=Nc2c(F)ccc(Cl)c21
InChIInChI=1S/C25H15ClFN3O3S/c26-19-10-11-20(27)22-21(19)14(13-28-22)12-18-23(31)29-25(34)30(24(18)32)15-6-8-17(9-7-15)33-16-4-2-1-3-5-16/h1-13,32H,(H,29,31,34)
InChIKeyASHQDKIJJQXWIE-UHFFFAOYSA-N
MW491.93 g/mol
LogP6.44
Rot. Bonds4

About 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136648158) has the molecular formula C25H15ClFN3O3S and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136648158
Molecular FormulaC25H15ClFN3O3S
Molecular Weight491.93 g/mol
Exact Mass491.05
IUPAC Name5-[(4-chloro-7-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=Nc2c(F)ccc(Cl)c21
InChIInChI=1S/C25H15ClFN3O3S/c26-19-10-11-20(27)22-21(19)14(13-28-22)12-18-23(31)29-25(34)30(24(18)32)15-6-8-17(9-7-15)33-16-4-2-1-3-5-16/h1-13,32H,(H,29,31,34)
InChIKeyASHQDKIJJQXWIE-UHFFFAOYSA-N
XLogP6.44
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 56.44
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

(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135451142
6-Hydroxy-5-(indol-3-ylidenemethyl)-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1040694
5-[[3-(4-Fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136618560
5-[(5-Fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136629783
5-[(6-Fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136647467
5-[(7-Fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136660057
5-{[(3-chlorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379773
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
2-[4-[[1-(3-Chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
CID 3543238
1-(4-Ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4000667
5-[(3-Chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4018488
1-(4-Ethoxyphenyl)-5-[(4-fluoro-3-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5105426

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136648158) is 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-chloro-7-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=Nc2c(F)ccc(Cl)c21.
What is the InChIKey of 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ASHQDKIJJQXWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClFN3O3S/c26-19-10-11-20(27)22-21(19)14(13-28-22)12-18-23(31)29-25(34)30(24(18)32)15-6-8-17(9-7-15)33-16-4-2-1-3-5-16/h1-13,32H,(H,29,31,34).
What are the key properties of 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 491.93 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136648158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).