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

C25H16ClN3O2S — CID 135822120

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=C1/C(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C25H16ClN3O2S/c26-16-10-12-17(13-11-16)29-24(31)20(23(30)28-25(29)32)14-19-18-8-4-5-9-21(18)27-22(19)15-6-2-1-3-7-15/h1-14,31H,(H,28,30,32)/b19-14+
InChIKeyXFCLVMVOWWHKJA-XMHGGMMESA-N
MW457.94 g/mol
LogP5.93
Rot. Bonds3

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

1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135822120) has the molecular formula C25H16ClN3O2S and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135822120
Molecular FormulaC25H16ClN3O2S
Molecular Weight457.94 g/mol
Exact Mass457.07
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=C1/C(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C25H16ClN3O2S/c26-16-10-12-17(13-11-16)29-24(31)20(23(30)28-25(29)32)14-19-18-8-4-5-9-21(18)27-22(19)15-6-2-1-3-7-15/h1-14,31H,(H,28,30,32)/b19-14+
InChIKeyXFCLVMVOWWHKJA-XMHGGMMESA-N
XLogP5.93
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135822120) is 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=C1/C(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XFCLVMVOWWHKJA-XMHGGMMESA-N. The full InChI is InChI=1S/C25H16ClN3O2S/c26-16-10-12-17(13-11-16)29-24(31)20(23(30)28-25(29)32)14-19-18-8-4-5-9-21(18)27-22(19)15-6-2-1-3-7-15/h1-14,31H,(H,28,30,32)/b19-14+.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 457.94 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135822120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).