3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione

C16H13N3O4S — CID 136611843

IUPAC3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
SMILESCN1C(=O)C(=Cc2c(O)n(C)c(=S)[nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C16H13N3O4S/c1-18-11-6-4-3-5-8(11)12(20)9(14(18)22)7-10-13(21)17-16(24)19(2)15(10)23/h3-7,23H,1-2H3,(H,17,21,24)
InChIKeySXAMOYDVZPWMFU-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.39
Rot. Bonds1

About 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione

3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione (PubChem CID 136611843) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
PubChem CID136611843
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
SMILESCN1C(=O)C(=Cc2c(O)n(C)c(=S)[nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C16H13N3O4S/c1-18-11-6-4-3-5-8(11)12(20)9(14(18)22)7-10-13(21)17-16(24)19(2)15(10)23/h3-7,23H,1-2H3,(H,17,21,24)
InChIKeySXAMOYDVZPWMFU-UHFFFAOYSA-N
XLogP1.39
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione with MolForge

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Related Compounds

(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 6046821
5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 916363
(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 18529555
1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 3599663
(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
CID 139193133
3-ethylidene-1-methylindol-2-one
CID 85157103
3-(4-fluoren-9-ylidene-5-oxopyrazolidin-3-ylidene)-1-methylquinoline-2,4-dione
CID 2754398
(3E)-1-methyl-3-propylideneindol-2-one
CID 58101344
(3Z)-3-[(4Z)-4-[(2-hydroxyphenyl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 10904514
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 6034676

Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione?
The IUPAC name of 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione (CID 136611843) is 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione.
What is the SMILES notation for 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione?
The canonical SMILES for 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione is CN1C(=O)C(=Cc2c(O)n(C)c(=S)[nH]c2=O)C(=O)c2ccccc21.
What is the InChIKey of 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione?
The InChIKey is SXAMOYDVZPWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-18-11-6-4-3-5-8(11)12(20)9(14(18)22)7-10-13(21)17-16(24)19(2)15(10)23/h3-7,23H,1-2H3,(H,17,21,24).
What are the key properties of 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione?
3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione is sourced from PubChem (CID 136611843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).