1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one

C15H10ClIN2O3S — CID 91416930

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1Cc1ccc(I)o1
InChIInChI=1S/C15H10ClIN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)23)7-10-5-6-12(17)22-10/h1-6,21H,7H2,(H,18,20,23)
InChIKeyODHMTVVQZMFYQP-UHFFFAOYSA-N
MW460.68 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 91416930) has the molecular formula C15H10ClIN2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID91416930
Molecular FormulaC15H10ClIN2O3S
Molecular Weight460.68 g/mol
Exact Mass459.91
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1Cc1ccc(I)o1
InChIInChI=1S/C15H10ClIN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)23)7-10-5-6-12(17)22-10/h1-6,21H,7H2,(H,18,20,23)
InChIKeyODHMTVVQZMFYQP-UHFFFAOYSA-N
XLogP4.04
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
CID 91387205
5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91033080
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 91194881
4-[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]but-3-enoic acid
CID 90793639
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
CID 90825305
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 885501
3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2877386
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
CID 90817823

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one (CID 91416930) is 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1Cc1ccc(I)o1.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ODHMTVVQZMFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)23)7-10-5-6-12(17)22-10/h1-6,21H,7H2,(H,18,20,23).
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 460.68 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91416930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).