6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one

C18H23ClN2O3S — CID 123552368

IUPAC6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCC(O)Cn1c(-c2cc(Cl)ccc2OC)cc(=O)[nH]c1=S
InChIInChI=1S/C18H23ClN2O3S/c1-3-4-5-6-13(22)11-21-15(10-17(23)20-18(21)25)14-9-12(19)7-8-16(14)24-2/h7-10,13,22H,3-6,11H2,1-2H3,(H,20,23,25)
InChIKeyHZXOFXLQBGHJAH-UHFFFAOYSA-N
MW382.91 g/mol
LogP4.18
Rot. Bonds8

About 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one

6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 123552368) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID123552368
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCC(O)Cn1c(-c2cc(Cl)ccc2OC)cc(=O)[nH]c1=S
InChIInChI=1S/C18H23ClN2O3S/c1-3-4-5-6-13(22)11-21-15(10-17(23)20-18(21)25)14-9-12(19)7-8-16(14)24-2/h7-10,13,22H,3-6,11H2,1-2H3,(H,20,23,25)
InChIKeyHZXOFXLQBGHJAH-UHFFFAOYSA-N
XLogP4.18
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one (CID 123552368) is 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one is CCCCCC(O)Cn1c(-c2cc(Cl)ccc2OC)cc(=O)[nH]c1=S.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HZXOFXLQBGHJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-3-4-5-6-13(22)11-21-15(10-17(23)20-18(21)25)14-9-12(19)7-8-16(14)24-2/h7-10,13,22H,3-6,11H2,1-2H3,(H,20,23,25).
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one?
6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 382.91 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 123552368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).