8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one

C19H16Cl3FN2OS — CID 168824658

IUPAC8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one
SMILESCSCCCc1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C19H16Cl3FN2OS/c1-10-6-16(26)17-15(4-3-5-27-2)24-9-14(22)19(17)25(10)18-12(20)7-11(23)8-13(18)21/h6-9H,3-5H2,1-2H3
InChIKeyXKVAMTFEUMGTNM-UHFFFAOYSA-N
MW445.77 g/mol
LogP6.09
Rot. Bonds5

About 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one (PubChem CID 168824658) has the molecular formula C19H16Cl3FN2OS and a molecular weight of 445.77 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one
PubChem CID168824658
Molecular FormulaC19H16Cl3FN2OS
Molecular Weight445.77 g/mol
Exact Mass444.00
IUPAC Name8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one
SMILESCSCCCc1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C19H16Cl3FN2OS/c1-10-6-16(26)17-15(4-3-5-27-2)24-9-14(22)19(17)25(10)18-12(20)7-11(23)8-13(18)21/h6-9H,3-5H2,1-2H3
InChIKeyXKVAMTFEUMGTNM-UHFFFAOYSA-N
XLogP6.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.77
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one (CID 168824658) is 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one is CSCCCc1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one?
The InChIKey is XKVAMTFEUMGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN2OS/c1-10-6-16(26)17-15(4-3-5-27-2)24-9-14(22)19(17)25(10)18-12(20)7-11(23)8-13(18)21/h6-9H,3-5H2,1-2H3.
What are the key properties of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one has a molecular weight of 445.77 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfanylpropyl)-1,6-naphthyridin-4-one is sourced from PubChem (CID 168824658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).