2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene

C21H21NS — CID 144815791

IUPAC2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene
SMILESC=C.Cc1ccc2c(sc3c(C)cccc32)c1C1C=CC=CN1
InChIInChI=1S/C19H17NS.C2H4/c1-12-9-10-15-14-7-5-6-13(2)18(14)21-19(15)17(12)16-8-3-4-11-20-16;1-2/h3-11,16,20H,1-2H3;1-2H2
InChIKeyWGGAWWJAIYMTMR-UHFFFAOYSA-N
MW319.47 g/mol
LogP6.19
Rot. Bonds1

About 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene

2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene (PubChem CID 144815791) has the molecular formula C21H21NS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene.

Molecular Properties

Compound Name2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene
PubChem CID144815791
Molecular FormulaC21H21NS
Molecular Weight319.47 g/mol
Exact Mass319.14
IUPAC Name2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene
SMILESC=C.Cc1ccc2c(sc3c(C)cccc32)c1C1C=CC=CN1
InChIInChI=1S/C19H17NS.C2H4/c1-12-9-10-15-14-7-5-6-13(2)18(14)21-19(15)17(12)16-8-3-4-11-20-16;1-2/h3-11,16,20H,1-2H3;1-2H2
InChIKeyWGGAWWJAIYMTMR-UHFFFAOYSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-dimethyldibenzofuran-4-yl)-1,2-dihydropyridine
CID 144831184
4,6-dimethyldibenzothiophene
CID 161055331
4,5-dimethylthioxanthen-9-one
CID 10800095
4,6-dimethyl-[1]benzothiolo[3,2-c]pyridine
CID 129292222
N-cyclohexa-2,4-dien-1-yl-N,6-dimethyldibenzothiophen-4-amine
CID 167249229
2-fluoro-4,6-dimethyldibenzothiophene
CID 62707144
2-(3,6-dimethyldibenzofuran-4-yl)-4-methyl-1,2-dihydropyridine;ethane
CID 144815849
dibenzothiophene;trimethyl-(6-methyldibenzothiophen-4-yl)silane
CID 159143305
3,5-dimethyl-2H-[1]benzothiolo[3,2-c]pyrazole
CID 70005985
(1Z,3Z)-5-(3,6-dimethyldibenzothiophen-4-yl)penta-1,3-dien-1-amine
CID 144831114
4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene
CID 87688408
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene?
The IUPAC name of 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene (CID 144815791) is 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene.
What is the SMILES notation for 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene?
The canonical SMILES for 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene is C=C.Cc1ccc2c(sc3c(C)cccc32)c1C1C=CC=CN1.
What is the InChIKey of 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene?
The InChIKey is WGGAWWJAIYMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NS.C2H4/c1-12-9-10-15-14-7-5-6-13(2)18(14)21-19(15)17(12)16-8-3-4-11-20-16;1-2/h3-11,16,20H,1-2H3;1-2H2.
What are the key properties of 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene?
2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene has a molecular weight of 319.47 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyldibenzothiophen-4-yl)-1,2-dihydropyridine;ethene is sourced from PubChem (CID 144815791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).