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

C20H15N2S+ — CID 170251973

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
SMILESCc1ccc2c(sc3cc(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C20H15N2S/c1-13-6-8-16-15-9-7-14(12-21)11-18(15)23-20(16)19(13)17-5-3-4-10-22(17)2/h3-11H,1-2H3/q+1
InChIKeyKPYXJHSRWQVJQC-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.73
Rot. Bonds1

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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (PubChem CID 170251973) has the molecular formula C20H15N2S+ and a molecular weight of 315.42 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
PubChem CID170251973
Molecular FormulaC20H15N2S+
Molecular Weight315.42 g/mol
Exact Mass315.10
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
SMILESCc1ccc2c(sc3cc(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C20H15N2S/c1-13-6-8-16-15-9-7-14(12-21)11-18(15)23-20(16)19(13)17-5-3-4-10-22(17)2/h3-11H,1-2H3/q+1
InChIKeyKPYXJHSRWQVJQC-UHFFFAOYSA-N
XLogP4.73
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252001
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
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
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (CID 170251973) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is Cc1ccc2c(sc3cc(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The InChIKey is KPYXJHSRWQVJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2S/c1-13-6-8-16-15-9-7-14(12-21)11-18(15)23-20(16)19(13)17-5-3-4-10-22(17)2/h3-11H,1-2H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 170251973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).