6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine

C30H19F3N2OS — CID 165167971

IUPAC6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
SMILESCc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cccc(-c5ccccc5)n4)n3)c3ccccc32)s1
InChIInChI=1S/C30H19F3N2OS/c1-18-16-23-21-11-6-5-10-20(21)22(17-27(23)37-18)26-15-14-24(30(31,32)33)29(35-26)36-28-13-7-12-25(34-28)19-8-3-2-4-9-19/h2-17H,1H3
InChIKeySTTMMFOEVWWGGN-UHFFFAOYSA-N
MW512.56 g/mol
LogP9.30
Rot. Bonds4

About 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine

6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine (PubChem CID 165167971) has the molecular formula C30H19F3N2OS and a molecular weight of 512.56 g/mol. Its IUPAC name is 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
PubChem CID165167971
Molecular FormulaC30H19F3N2OS
Molecular Weight512.56 g/mol
Exact Mass512.12
IUPAC Name6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
SMILESCc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cccc(-c5ccccc5)n4)n3)c3ccccc32)s1
InChIInChI=1S/C30H19F3N2OS/c1-18-16-23-21-11-6-5-10-20(21)22(17-27(23)37-18)26-15-14-24(30(31,32)33)29(35-26)36-28-13-7-12-25(34-28)19-8-3-2-4-9-19/h2-17H,1H3
InChIKeySTTMMFOEVWWGGN-UHFFFAOYSA-N
XLogP9.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,7-Dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine
CID 141377546
2-(4-Fluorophenyl)-6-(16-oxa-24-thiahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaen-18-yl)-4-(4-phenylphenyl)pyridine
CID 162700665
6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine;platinum(2+)
CID 165167970
2,3,7,8-Tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene
CID 155929960
29-[(2R)-2-ethylhexoxy]-12-[(2S)-2-ethylhexoxy]-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 168327414
4-Methyl-2-(5-methylthiophen-2-yl)oxy-6-[4-(trifluoromethyl)phenyl]pyridine
CID 54294778
15-[3-(3-Pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939697
12-Fluoro-15-[3-[(6-phenyl-2-pyridinyl)oxy]phenyl]-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939774
9-[4-[2,6-Di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole
CID 165168077
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
2-(9-Methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline
CID 89375681
2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
CID 118081913

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine?
The IUPAC name of 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine (CID 165167971) is 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine is Cc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cccc(-c5ccccc5)n4)n3)c3ccccc32)s1.
What is the InChIKey of 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine?
The InChIKey is STTMMFOEVWWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2OS/c1-18-16-23-21-11-6-5-10-20(21)22(17-27(23)37-18)26-15-14-24(30(31,32)33)29(35-26)36-28-13-7-12-25(34-28)19-8-3-2-4-9-19/h2-17H,1H3.
What are the key properties of 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine?
6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine has a molecular weight of 512.56 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 165167971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).