1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C26H20F3NS — CID 168852879

IUPAC1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)cc2ccccc12
InChIInChI=1S/C26H20F3NS/c1-25(2,3)21-14-16(13-15-7-4-5-8-17(15)21)22-24-19(11-12-30-22)18-9-6-10-20(23(18)31-24)26(27,28)29/h4-14H,1-3H3
InChIKeyFRIDYPZVQBOIIE-UHFFFAOYSA-N
MW435.51 g/mol
LogP8.59
Rot. Bonds1

About 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168852879) has the molecular formula C26H20F3NS and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID168852879
Molecular FormulaC26H20F3NS
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)cc2ccccc12
InChIInChI=1S/C26H20F3NS/c1-25(2,3)21-14-16(13-15-7-4-5-8-17(15)21)22-24-19(11-12-30-22)18-9-6-10-20(23(18)31-24)26(27,28)29/h4-14H,1-3H3
InChIKeyFRIDYPZVQBOIIE-UHFFFAOYSA-N
XLogP8.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 169302104
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-ethyl-diphenylsilane
CID 170660272
[difluoro-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]methyl]-trimethylsilane
CID 170533908
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-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-triphenylsilane
CID 170566811
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 168852879) is 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is CC(C)(C)c1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)cc2ccccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is FRIDYPZVQBOIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NS/c1-25(2,3)21-14-16(13-15-7-4-5-8-17(15)21)22-24-19(11-12-30-22)18-9-6-10-20(23(18)31-24)26(27,28)29/h4-14H,1-3H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 435.51 g/mol, XLogP of 8.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168852879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).