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

C20H14ClN3O2S — CID 1318597

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1=Nc2ccccc2C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C20H14ClN3O2S/c1-11-15(14-7-2-3-8-17(14)22-11)10-16-18(25)23-20(27)24(19(16)26)13-6-4-5-12(21)9-13/h2-10,26H,1H3,(H,23,25,27)
InChIKeyNGRTWNWODJLKKK-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.90
Rot. Bonds2

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

1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 1318597) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID1318597
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1=Nc2ccccc2C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C20H14ClN3O2S/c1-11-15(14-7-2-3-8-17(14)22-11)10-16-18(25)23-20(27)24(19(16)26)13-6-4-5-12(21)9-13/h2-10,26H,1H3,(H,23,25,27)
InChIKeyNGRTWNWODJLKKK-UHFFFAOYSA-N
XLogP4.90
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 2034701
5-[(Z)-(5-bromo-2-methylindol-3-ylidene)methyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 135490176
6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 135420645
2-(4-chlorophenyl)-3-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1H-pyrazol-5-one
CID 4159377
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135504602
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
CID 135435736
1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 1022889
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420791

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 1318597) is 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CC1=Nc2ccccc2C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NGRTWNWODJLKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-11-15(14-7-2-3-8-17(14)22-11)10-16-18(25)23-20(27)24(19(16)26)13-6-4-5-12(21)9-13/h2-10,26H,1H3,(H,23,25,27).
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 395.87 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1318597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).