potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate

C17H12ClKN2O2S — CID 23704118

IUPACpotassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate
SMILESO=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C17H13ClN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1
InChIKeyPJROZPAYKASEEY-UHFFFAOYSA-M
MW382.91 g/mol
LogP0.26
Rot. Bonds4

About potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate

potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate (PubChem CID 23704118) has the molecular formula C17H12ClKN2O2S and a molecular weight of 382.91 g/mol. Its IUPAC name is potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate.

Molecular Properties

Compound Namepotassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate
PubChem CID23704118
Molecular FormulaC17H12ClKN2O2S
Molecular Weight382.91 g/mol
Exact Mass381.99
IUPAC Namepotassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate
SMILESO=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C17H13ClN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1
InChIKeyPJROZPAYKASEEY-UHFFFAOYSA-M
XLogP0.26
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431156
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)propanamide
CID 2945339
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
N-(4-Chloro-phenyl)-2-(5-cyclohexyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650317
2-(Benzylsulfanyl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23706068
N-(2,4-Dichlorophenyl)-2-{[4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}acetamide
CID 135419171
2-[(4-amino-6-oxo-5-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)acetamide
CID 135455134
N-(4-chlorophenyl)-2-{[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135547765
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-chlorophenyl)propanamide
CID 3352225
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
CID 135411089

Frequently Asked Questions

What is the IUPAC name of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
The IUPAC name of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate (CID 23704118) is potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate.
What is the SMILES notation for potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
The canonical SMILES for potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate is O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+].
What is the InChIKey of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
The InChIKey is PJROZPAYKASEEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1.
What are the key properties of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate has a molecular weight of 382.91 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate is sourced from PubChem (CID 23704118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).