2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile

C17H17FN3S+ — CID 6964934

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
SMILESC[NH+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)cc2C1
InChIInChI=1S/C17H16FN3S/c1-21-7-6-16-14(10-21)8-13(9-19)17(20-16)22-11-12-2-4-15(18)5-3-12/h2-5,8H,6-7,10-11H2,1H3/p+1
InChIKeyYDLOAXZDAMCJQB-UHFFFAOYSA-O
MW314.41 g/mol
LogP1.96
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile

2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile (PubChem CID 6964934) has the molecular formula C17H17FN3S+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
PubChem CID6964934
Molecular FormulaC17H17FN3S+
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
SMILESC[NH+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)cc2C1
InChIInChI=1S/C17H16FN3S/c1-21-7-6-16-14(10-21)8-13(9-19)17(20-16)22-11-12-2-4-15(18)5-3-12/h2-5,8H,6-7,10-11H2,1H3/p+1
InChIKeyYDLOAXZDAMCJQB-UHFFFAOYSA-O
XLogP1.96
TPSA41.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile (CID 6964934) is 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile is C[NH+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)cc2C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
The InChIKey is YDLOAXZDAMCJQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN3S/c1-21-7-6-16-14(10-21)8-13(9-19)17(20-16)22-11-12-2-4-15(18)5-3-12/h2-5,8H,6-7,10-11H2,1H3/p+1.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile is sourced from PubChem (CID 6964934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).