5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one

C24H22N2O2S — CID 42617973

IUPAC5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C24H22N2O2S/c1-2-14-26-22(17-9-4-3-5-10-17)20(23(28)25-24(26)29)15-19-18-11-7-6-8-16(18)12-13-21(19)27/h3-13,27H,2,14-15H2,1H3,(H,25,28,29)
InChIKeyWAAXWBJNZJYZKU-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.43
Rot. Bonds5

About 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one

5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 42617973) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one
PubChem CID42617973
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C24H22N2O2S/c1-2-14-26-22(17-9-4-3-5-10-17)20(23(28)25-24(26)29)15-19-18-11-7-6-8-16(18)12-13-21(19)27/h3-13,27H,2,14-15H2,1H3,(H,25,28,29)
InChIKeyWAAXWBJNZJYZKU-UHFFFAOYSA-N
XLogP5.43
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one (CID 42617973) is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one is CCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WAAXWBJNZJYZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-2-14-26-22(17-9-4-3-5-10-17)20(23(28)25-24(26)29)15-19-18-11-7-6-8-16(18)12-13-21(19)27/h3-13,27H,2,14-15H2,1H3,(H,25,28,29).
What are the key properties of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one?
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 402.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 42617973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).