6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one

C23H15N3O2S — CID 135426769

IUPAC6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc3ccccc23)c(O)c1/C=C1\C=Nc2ccccc21
InChIInChI=1S/C23H15N3O2S/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,28H,(H,25,27,29)/b15-12+
InChIKeyOVKKVIKFSCADIV-NTCAYCPXSA-N
MW397.46 g/mol
LogP5.01
Rot. Bonds2

About 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135426769) has the molecular formula C23H15N3O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID135426769
Molecular FormulaC23H15N3O2S
Molecular Weight397.46 g/mol
Exact Mass397.09
IUPAC Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc3ccccc23)c(O)c1/C=C1\C=Nc2ccccc21
InChIInChI=1S/C23H15N3O2S/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,28H,(H,25,27,29)/b15-12+
InChIKeyOVKKVIKFSCADIV-NTCAYCPXSA-N
XLogP5.01
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.01
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 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one (CID 135426769) is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc3ccccc23)c(O)c1/C=C1\C=Nc2ccccc21.
What is the InChIKey of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OVKKVIKFSCADIV-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H15N3O2S/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,28H,(H,25,27,29)/b15-12+.
What are the key properties of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 397.46 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-naphthalen-1-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).