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

C17H16BrN3S — CID 1005171

IUPAC2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3cccc(Br)c3)c(C#N)cc2C1
InChIInChI=1S/C17H16BrN3S/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
InChIKeyQHNPRSOZROKNOG-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.00
Rot. Bonds3

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

2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 1005171) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID1005171
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3cccc(Br)c3)c(C#N)cc2C1
InChIInChI=1S/C17H16BrN3S/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
InChIKeyQHNPRSOZROKNOG-UHFFFAOYSA-N
XLogP4.00
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 845521
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 912304
2-[(2-Bromobenzyl)sulfanyl]-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1002310
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1086292
2-(Benzylsulfanyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 698492
8-Methyl-2-(2-piperidin-1-ylethylsulfanyl) quinoline-3-carbonitrile
CID 648995
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1086245
6-methyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1086379
2-[(4-Bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 694429
6-[(2-Bromobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5120479
2-[(3-Bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4623496
2-[(3-Bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126478003

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 1005171) is 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is CN1CCc2nc(SCc3cccc(Br)c3)c(C#N)cc2C1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is QHNPRSOZROKNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/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-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 374.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 1005171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).