8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine

C20H15FN3S+ — CID 164778792

IUPAC8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2sc2nc([N+]#[C-])ccc23)cc1F
InChIInChI=1S/C20H15FN3S/c1-11-5-6-13-14-7-8-17(22-3)23-20(14)25-19(13)18(11)16-9-15(21)12(2)10-24(16)4/h5-10H,1-2,4H3/q+1/i2D3
InChIKeyYOVFAMJZMXKBRN-BMSJAHLVSA-N
MW351.44 g/mol
LogP5.25
Rot. Bonds2

About 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine

8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 164778792) has the molecular formula C20H15FN3S+ and a molecular weight of 351.44 g/mol. Its IUPAC name is 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID164778792
Molecular FormulaC20H15FN3S+
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2sc2nc([N+]#[C-])ccc23)cc1F
InChIInChI=1S/C20H15FN3S/c1-11-5-6-13-14-7-8-17(22-3)23-20(14)25-19(13)18(11)16-9-15(21)12(2)10-24(16)4/h5-10H,1-2,4H3/q+1/i2D3
InChIKeyYOVFAMJZMXKBRN-BMSJAHLVSA-N
XLogP5.25
TPSA21.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778755
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 171407204
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166052110
4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778692

Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine (CID 164778792) is 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2sc2nc([N+]#[C-])ccc23)cc1F.
What is the InChIKey of 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is YOVFAMJZMXKBRN-BMSJAHLVSA-N. The full InChI is InChI=1S/C20H15FN3S/c1-11-5-6-13-14-7-8-17(22-3)23-20(14)25-19(13)18(11)16-9-15(21)12(2)10-24(16)4/h5-10H,1-2,4H3/q+1/i2D3.
What are the key properties of 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine?
8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 351.44 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 164778792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).