2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C17H16ClN3S — CID 706949

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3cccc(Cl)c3)c(C#N)cc2C1
InChIInChI=1S/C17H16ClN3S/c1-21-6-5-16-14(10-21)8-13(9-19)17(20-16)22-11-12-3-2-4-15(18)7-12/h2-4,7-8H,5-6,10-11H2,1H3
InChIKeyGRXYAXNYJQHVIY-UHFFFAOYSA-N
MW329.86 g/mol
LogP3.89
Rot. Bonds3

About 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 706949) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID706949
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3cccc(Cl)c3)c(C#N)cc2C1
InChIInChI=1S/C17H16ClN3S/c1-21-6-5-16-14(10-21)8-13(9-19)17(20-16)22-11-12-3-2-4-15(18)7-12/h2-4,7-8H,5-6,10-11H2,1H3
InChIKeyGRXYAXNYJQHVIY-UHFFFAOYSA-N
XLogP3.89
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 706949) is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is CN1CCc2nc(SCc3cccc(Cl)c3)c(C#N)cc2C1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is GRXYAXNYJQHVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-21-6-5-16-14(10-21)8-13(9-19)17(20-16)22-11-12-3-2-4-15(18)7-12/h2-4,7-8H,5-6,10-11H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 329.86 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 706949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).