1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C32H32F3NS — CID 154599448

IUPAC1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc2ccccc12
InChIInChI=1S/C32H32F3NS/c1-6-31(5,7-2)26-18-22(17-20-11-8-9-13-23(20)26)27-29-25(15-16-36-27)24-14-10-12-21(28(24)37-29)19-30(3,4)32(33,34)35/h8-18H,6-7,19H2,1-5H3
InChIKeyYCGLJSFDRRVBKZ-UHFFFAOYSA-N
MW519.68 g/mol
LogP10.48
Rot. Bonds6

About 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 154599448) has the molecular formula C32H32F3NS and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID154599448
Molecular FormulaC32H32F3NS
Molecular Weight519.68 g/mol
Exact Mass519.22
IUPAC Name1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc2ccccc12
InChIInChI=1S/C32H32F3NS/c1-6-31(5,7-2)26-18-22(17-20-11-8-9-13-23(20)26)27-29-25(15-16-36-27)24-14-10-12-21(28(24)37-29)19-30(3,4)32(33,34)35/h8-18H,6-7,19H2,1-5H3
InChIKeyYCGLJSFDRRVBKZ-UHFFFAOYSA-N
XLogP10.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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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
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
7-(4-tert-butylnaphthalen-2-yl)-3-propan-2-yl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[2,3-c]pyridine
CID 163447469
8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155643320
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
trimethyl-[3-[8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]silane
CID 170932025
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
[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
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 154599448) is 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CCC(C)(CC)c1cc(-c2nccc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc2ccccc12.
What is the InChIKey of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is YCGLJSFDRRVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NS/c1-6-31(5,7-2)26-18-22(17-20-11-8-9-13-23(20)26)27-29-25(15-16-36-27)24-14-10-12-21(28(24)37-29)19-30(3,4)32(33,34)35/h8-18H,6-7,19H2,1-5H3.
What are the key properties of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 519.68 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 154599448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).