6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C23H19N3O3S — CID 136656826

IUPAC6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C=Nc3cccc(OCc4ccccc4)c32)c(=O)[nH]c1=S
InChIInChI=1S/C23H19N3O3S/c1-2-11-26-22(28)17(21(27)25-23(26)30)12-16-13-24-18-9-6-10-19(20(16)18)29-14-15-7-4-3-5-8-15/h2-10,12-13,28H,1,11,14H2,(H,25,27,30)
InChIKeySNNODEUKOHYUDO-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.63
Rot. Bonds6

About 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136656826) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136656826
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C=Nc3cccc(OCc4ccccc4)c32)c(=O)[nH]c1=S
InChIInChI=1S/C23H19N3O3S/c1-2-11-26-22(28)17(21(27)25-23(26)30)12-16-13-24-18-9-6-10-19(20(16)18)29-14-15-7-4-3-5-8-15/h2-10,12-13,28H,1,11,14H2,(H,25,27,30)
InChIKeySNNODEUKOHYUDO-UHFFFAOYSA-N
XLogP4.63
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654304
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136628713
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654225
6-hydroxy-5-[(E)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135468644
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135467574
4-hydroxy-5-(indol-3-ylidenemethyl)-3-prop-2-enyl-1H-imidazol-2-one
CID 137035511
6-hydroxy-5-(2-methyl-4-phenylpent-1-enyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 90718347
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 136656826) is 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C2C=Nc3cccc(OCc4ccccc4)c32)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SNNODEUKOHYUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-2-11-26-22(28)17(21(27)25-23(26)30)12-16-13-24-18-9-6-10-19(20(16)18)29-14-15-7-4-3-5-8-15/h2-10,12-13,28H,1,11,14H2,(H,25,27,30).
What are the key properties of 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136656826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).