1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C30H28F3NS — CID 154599329

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C30H28F3NS/c1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33/h6-16H,17H2,1-5H3
InChIKeyNATZCOSAYRKJLB-UHFFFAOYSA-N
MW491.62 g/mol
LogP9.70
Rot. Bonds3

About 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 154599329) has the molecular formula C30H28F3NS and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID154599329
Molecular FormulaC30H28F3NS
Molecular Weight491.62 g/mol
Exact Mass491.19
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C30H28F3NS/c1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33/h6-16H,17H2,1-5H3
InChIKeyNATZCOSAYRKJLB-UHFFFAOYSA-N
XLogP9.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 154599329) is 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is NATZCOSAYRKJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NS/c1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33/h6-16H,17H2,1-5H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 491.62 g/mol, XLogP of 9.70, 3 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)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 154599329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).