2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine

C21H19NS — CID 167673296

IUPAC2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cccc(C)c1-c1ccc2c(n1)sc1c(C)c(C)ccc12
InChIInChI=1S/C21H19NS/c1-12-8-9-16-17-10-11-18(19-13(2)6-5-7-14(19)3)22-21(17)23-20(16)15(12)4/h5-11H,1-4H3
InChIKeyUIFBOFXWFQRFJU-UHFFFAOYSA-N
MW317.46 g/mol
LogP6.35
Rot. Bonds1

About 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine

2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 167673296) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID167673296
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cccc(C)c1-c1ccc2c(n1)sc1c(C)c(C)ccc12
InChIInChI=1S/C21H19NS/c1-12-8-9-16-17-10-11-18(19-13(2)6-5-7-14(19)3)22-21(17)23-20(16)15(12)4/h5-11H,1-4H3
InChIKeyUIFBOFXWFQRFJU-UHFFFAOYSA-N
XLogP6.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dimethylphenyl)-6-(3,5-dimethylphenyl)thieno[2,3-b]pyridine
CID 155628792
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516
2-[3-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369498
4,6-dimethyldibenzothiophene
CID 161055331
14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170120044
8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140829946
6,7-dimethyl-2-propan-2-yl-1,3-benzothiazole
CID 59800707
8-[2-(2,6-dimethylphenyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 155629009
14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827575
2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 122677137
5-methyl-2-(5-methylquinolin-2-yl)quinoline
CID 100918758
5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 23606309

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine (CID 167673296) is 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine is Cc1cccc(C)c1-c1ccc2c(n1)sc1c(C)c(C)ccc12.
What is the InChIKey of 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is UIFBOFXWFQRFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-12-8-9-16-17-10-11-18(19-13(2)6-5-7-14(19)3)22-21(17)23-20(16)15(12)4/h5-11H,1-4H3.
What are the key properties of 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine?
2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 317.46 g/mol, XLogP of 6.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 167673296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).