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

C21H19FN3S2+ — CID 6962573

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
SMILESC[NH+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C21H18FN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3/p+1
InChIKeyLKPKNXACCIFVPX-UHFFFAOYSA-O
MW396.54 g/mol
LogP3.68
Rot. Bonds4

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

2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile (PubChem CID 6962573) has the molecular formula C21H19FN3S2+ and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
PubChem CID6962573
Molecular FormulaC21H19FN3S2+
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
SMILESC[NH+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C21H18FN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3/p+1
InChIKeyLKPKNXACCIFVPX-UHFFFAOYSA-O
XLogP3.68
TPSA41.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
CID 6959043
2-benzylsulfanyl-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988169
2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
CID 6964934
(7E)-2-[(4-cyanophenyl)methylsulfanyl]-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 5291677
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3288894
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1005255
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476042
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile (CID 6962573) is 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile is C[NH+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
The InChIKey is LKPKNXACCIFVPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18FN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3/p+1.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile has a molecular weight of 396.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile is sourced from PubChem (CID 6962573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).