4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine

C26H27F3N2S — CID 135202972

IUPAC4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C26H27F3N2S/c1-15-9-17(12-18(10-15)24(2,3)4)21-23-22(31-14-30-21)19-8-7-16(11-20(19)32-23)13-25(5,6)26(27,28)29/h7-12,14H,13H2,1-6H3
InChIKeyHETUXFJZZXYLLX-UHFFFAOYSA-N
MW456.58 g/mol
LogP8.25
Rot. Bonds3

About 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine

4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 135202972) has the molecular formula C26H27F3N2S and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID135202972
Molecular FormulaC26H27F3N2S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C26H27F3N2S/c1-15-9-17(12-18(10-15)24(2,3)4)21-23-22(31-14-30-21)19-8-7-16(11-20(19)32-23)13-25(5,6)26(27,28)29/h7-12,14H,13H2,1-6H3
InChIKeyHETUXFJZZXYLLX-UHFFFAOYSA-N
XLogP8.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 135202972) is 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine is Cc1cc(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HETUXFJZZXYLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2S/c1-15-9-17(12-18(10-15)24(2,3)4)21-23-22(31-14-30-21)19-8-7-16(11-20(19)32-23)13-25(5,6)26(27,28)29/h7-12,14H,13H2,1-6H3.
What are the key properties of 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 456.58 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 135202972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).