1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one

C20H17ClN2O4S — CID 90817823

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1OCC=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C20H17ClN2O4S/c1-26-16-6-2-3-7-17(16)27-12-4-5-15-18(24)22-20(28)23(19(15)25)14-10-8-13(21)9-11-14/h2-11,25H,12H2,1H3,(H,22,24,28)
InChIKeyZMROZNRKNFHZRW-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.35
Rot. Bonds6

About 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 90817823) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID90817823
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1OCC=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C20H17ClN2O4S/c1-26-16-6-2-3-7-17(16)27-12-4-5-15-18(24)22-20(28)23(19(15)25)14-10-8-13(21)9-11-14/h2-11,25H,12H2,1H3,(H,22,24,28)
InChIKeyZMROZNRKNFHZRW-UHFFFAOYSA-N
XLogP4.35
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.35
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 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one (CID 90817823) is 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one is COc1ccccc1OCC=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZMROZNRKNFHZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-26-16-6-2-3-7-17(16)27-12-4-5-15-18(24)22-20(28)23(19(15)25)14-10-8-13(21)9-11-14/h2-11,25H,12H2,1H3,(H,22,24,28).
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 416.89 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 90817823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).