2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C23H18ClN3OS — CID 23966314

IUPAC2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/c3cccc(Cl)c3)c(SCc3ccccc3)nc12
InChIInChI=1S/C23H18ClN3OS/c1-16-7-6-12-27-21(16)26-22(29-15-17-8-3-2-4-9-17)20(23(27)28)14-25-19-11-5-10-18(24)13-19/h2-14H,15H2,1H3/b25-14+
InChIKeyAOWKZURRTKETGC-AFUMVMLFSA-N
MW419.94 g/mol
LogP5.70
Rot. Bonds5

About 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 23966314) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID23966314
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/c3cccc(Cl)c3)c(SCc3ccccc3)nc12
InChIInChI=1S/C23H18ClN3OS/c1-16-7-6-12-27-21(16)26-22(29-15-17-8-3-2-4-9-17)20(23(27)28)14-25-19-11-5-10-18(24)13-19/h2-14H,15H2,1H3/b25-14+
InChIKeyAOWKZURRTKETGC-AFUMVMLFSA-N
XLogP5.70
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 23966314) is 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N/c3cccc(Cl)c3)c(SCc3ccccc3)nc12.
What is the InChIKey of 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AOWKZURRTKETGC-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c1-16-7-6-12-27-21(16)26-22(29-15-17-8-3-2-4-9-17)20(23(27)28)14-25-19-11-5-10-18(24)13-19/h2-14H,15H2,1H3/b25-14+.
What are the key properties of 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 419.94 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 23966314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).