6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C22H22N2S — CID 153428523

IUPAC6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(CC(C)C)nccc23)c1
InChIInChI=1S/C22H22N2S/c1-13(2)9-19-21-17(5-7-23-19)18-6-8-24-20(22(18)25-21)16-11-14(3)10-15(4)12-16/h5-8,10-13H,9H2,1-4H3
InChIKeyIFMXGWIKDNLZBN-UHFFFAOYSA-N
MW346.50 g/mol
LogP6.33
Rot. Bonds3

About 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153428523) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID153428523
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(CC(C)C)nccc23)c1
InChIInChI=1S/C22H22N2S/c1-13(2)9-19-21-17(5-7-23-19)18-6-8-24-20(22(18)25-21)16-11-14(3)10-15(4)12-16/h5-8,10-13H,9H2,1-4H3
InChIKeyIFMXGWIKDNLZBN-UHFFFAOYSA-N
XLogP6.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 166519219
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783128
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;iridium
CID 153428522
15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383784
trimethyl-[3-[8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]silane
CID 170932025
7-(3,5-dimethylphenyl)-2-(3,4-dimethyl-5-phenylthiophen-2-yl)-3-methylthieno[2,3-c]pyridine
CID 163452200
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
2-(4-tert-butyl-2,6-dimethylphenyl)-7-(3,5-dimethylphenyl)thieno[2,3-c]pyridine
CID 153444993
2-(3,5-dimethylphenyl)-3-(2-methylpropyl)quinoxaline
CID 140872725
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
4-(3,5-dimethylphenyl)thieno[3,2-c]pyridine
CID 167260692
5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline
CID 153456900

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153428523) is 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(C)cc(-c2nccc3c2sc2c(CC(C)C)nccc23)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is IFMXGWIKDNLZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-13(2)9-19-21-17(5-7-23-19)18-6-8-24-20(22(18)25-21)16-11-14(3)10-15(4)12-16/h5-8,10-13H,9H2,1-4H3.
What are the key properties of 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 346.50 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153428523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).