6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C22H20N4O3S — CID 171982490

IUPAC6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(-n2c(O)c(/C=N/CCc3c[nH]c4ccccc34)c(=O)[nH]c2=S)c1
InChIInChI=1S/C22H20N4O3S/c1-29-16-6-4-5-15(11-16)26-21(28)18(20(27)25-22(26)30)13-23-10-9-14-12-24-19-8-3-2-7-17(14)19/h2-8,11-13,24,28H,9-10H2,1H3,(H,25,27,30)/b23-13+
InChIKeyVAXJGEXFXINLIS-YDZHTSKRSA-N
MW420.49 g/mol
LogP3.75
Rot. Bonds6

About 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 171982490) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID171982490
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(-n2c(O)c(/C=N/CCc3c[nH]c4ccccc34)c(=O)[nH]c2=S)c1
InChIInChI=1S/C22H20N4O3S/c1-29-16-6-4-5-15(11-16)26-21(28)18(20(27)25-22(26)30)13-23-10-9-14-12-24-19-8-3-2-7-17(14)19/h2-8,11-13,24,28H,9-10H2,1H3,(H,25,27,30)/b23-13+
InChIKeyVAXJGEXFXINLIS-YDZHTSKRSA-N
XLogP3.75
TPSA95.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4555692
1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4657988
3-[2-(1H-indol-3-yl)ethyliminomethyl]-1-methylindol-2-ol
CID 136935313
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 4639308
1-(3-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3647891
3-[2-(3-methoxyphenyl)ethyliminomethyl]-1H-indol-2-ol
CID 136995960
3-[2-(3-methoxyphenyl)ethyl]-1H-indole
CID 22038177
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 3310571
4-hydroxy-3-[2-(1H-indol-3-yl)ethyliminomethyl]chromen-2-one
CID 135638614
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 171982490) is 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1cccc(-n2c(O)c(/C=N/CCc3c[nH]c4ccccc34)c(=O)[nH]c2=S)c1.
What is the InChIKey of 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VAXJGEXFXINLIS-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-16-6-4-5-15(11-16)26-21(28)18(20(27)25-22(26)30)13-23-10-9-14-12-24-19-8-3-2-7-17(14)19/h2-8,11-13,24,28H,9-10H2,1H3,(H,25,27,30)/b23-13+.
What are the key properties of 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 420.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 171982490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).