1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

C21H17N3O2S — CID 3941895

IUPAC1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCc1ccc(-n2c(O)c(C=C3C=Nc4ccccc43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C21H17N3O2S/c1-2-13-7-9-15(10-8-13)24-20(26)17(19(25)23-21(24)27)11-14-12-22-18-6-4-3-5-16(14)18/h3-12,26H,2H2,1H3,(H,23,25,27)
InChIKeyUESCVKBNHGLUNE-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.42
Rot. Bonds3

About 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3941895) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3941895
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCc1ccc(-n2c(O)c(C=C3C=Nc4ccccc43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C21H17N3O2S/c1-2-13-7-9-15(10-8-13)24-20(26)17(19(25)23-21(24)27)11-14-12-22-18-6-4-3-5-16(14)18/h3-12,26H,2H2,1H3,(H,23,25,27)
InChIKeyUESCVKBNHGLUNE-UHFFFAOYSA-N
XLogP4.42
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.42
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-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 1360329
3-(4-ethylphenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263318
6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136633172
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
1-tert-butyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 620473

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 3941895) is 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is CCc1ccc(-n2c(O)c(C=C3C=Nc4ccccc43)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UESCVKBNHGLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-2-13-7-9-15(10-8-13)24-20(26)17(19(25)23-21(24)27)11-14-12-22-18-6-4-3-5-16(14)18/h3-12,26H,2H2,1H3,(H,23,25,27).
What are the key properties of 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 375.45 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3941895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).