5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C18H17N3O3S — CID 135504622

IUPAC5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(-n2c(O)c(/C=C3\C=C(C)N=C3C)c(=O)[nH]c2=S)c1
InChIInChI=1S/C18H17N3O3S/c1-10-7-12(11(2)19-10)8-15-16(22)20-18(25)21(17(15)23)13-5-4-6-14(9-13)24-3/h4-9,23H,1-3H3,(H,20,22,25)/b12-8+
InChIKeyOMGBSCKFROGOEX-XYOKQWHBSA-N
MW355.42 g/mol
LogP3.37
Rot. Bonds3

About 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 135504622) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID135504622
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(-n2c(O)c(/C=C3\C=C(C)N=C3C)c(=O)[nH]c2=S)c1
InChIInChI=1S/C18H17N3O3S/c1-10-7-12(11(2)19-10)8-15-16(22)20-18(25)21(17(15)23)13-5-4-6-14(9-13)24-3/h4-9,23H,1-3H3,(H,20,22,25)/b12-8+
InChIKeyOMGBSCKFROGOEX-XYOKQWHBSA-N
XLogP3.37
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 135504622) is 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1cccc(-n2c(O)c(/C=C3\C=C(C)N=C3C)c(=O)[nH]c2=S)c1.
What is the InChIKey of 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OMGBSCKFROGOEX-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-7-12(11(2)19-10)8-15-16(22)20-18(25)21(17(15)23)13-5-4-6-14(9-13)24-3/h4-9,23H,1-3H3,(H,20,22,25)/b12-8+.
What are the key properties of 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 355.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135504622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).