6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

C16H13N3O2S — CID 135447131

IUPAC6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=C2/C=CC=N2)c(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C16H13N3O2S/c1-18-14(20)13(10-11-6-5-9-17-11)15(21)19(16(18)22)12-7-3-2-4-8-12/h2-10,20H,1H3/b11-10-
InChIKeyXSKOLFSBPJDTTJ-KHPPLWFESA-N
MW311.37 g/mol
LogP2.59
Rot. Bonds2

About 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135447131) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135447131
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=C2/C=CC=N2)c(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C16H13N3O2S/c1-18-14(20)13(10-11-6-5-9-17-11)15(21)19(16(18)22)12-7-3-2-4-8-12/h2-10,20H,1H3/b11-10-
InChIKeyXSKOLFSBPJDTTJ-KHPPLWFESA-N
XLogP2.59
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (CID 135447131) is 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=C2/C=CC=N2)c(=O)n(-c2ccccc2)c1=S.
What is the InChIKey of 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XSKOLFSBPJDTTJ-KHPPLWFESA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-18-14(20)13(10-11-6-5-9-17-11)15(21)19(16(18)22)12-7-3-2-4-8-12/h2-10,20H,1H3/b11-10-.
What are the key properties of 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 311.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-3-phenyl-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135447131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).