2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile

C20H14FN2S+ — CID 170252016

IUPAC2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
SMILESCc1ccc2c(sc3cc(C#N)c(F)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C20H14FN2S/c1-12-6-7-14-15-10-16(21)13(11-22)9-18(15)24-20(14)19(12)17-5-3-4-8-23(17)2/h3-10H,1-2H3/q+1
InChIKeyQXOIIFAIARWYQN-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.87
Rot. Bonds1

About 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile

2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (PubChem CID 170252016) has the molecular formula C20H14FN2S+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
PubChem CID170252016
Molecular FormulaC20H14FN2S+
Molecular Weight333.41 g/mol
Exact Mass333.09
IUPAC Name2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
SMILESCc1ccc2c(sc3cc(C#N)c(F)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C20H14FN2S/c1-12-6-7-14-15-10-16(21)13(11-22)9-18(15)24-20(14)19(12)17-5-3-4-8-23(17)2/h3-10H,1-2H3/q+1
InChIKeyQXOIIFAIARWYQN-UHFFFAOYSA-N
XLogP4.87
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-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

Related Compounds

2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252001
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 166043397
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium
CID 166052138
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzothiophene-3-carbonitrile
CID 169283058

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The IUPAC name of 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (CID 170252016) is 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The canonical SMILES for 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is Cc1ccc2c(sc3cc(C#N)c(F)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The InChIKey is QXOIIFAIARWYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2S/c1-12-6-7-14-15-10-16(21)13(11-22)9-18(15)24-20(14)19(12)17-5-3-4-8-23(17)2/h3-10H,1-2H3/q+1.
What are the key properties of 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile has a molecular weight of 333.41 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 170252016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).