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

C23H21F3N2S — CID 140885731

IUPAC4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c1
InChIInChI=1S/C23H21F3N2S/c1-13-7-14(2)9-16(8-13)19-21-20(28-12-27-19)17-6-5-15(10-18(17)29-21)11-22(3,4)23(24,25)26/h5-10,12H,11H2,1-4H3
InChIKeyNOCHYGJCBXXRTO-UHFFFAOYSA-N
MW414.50 g/mol
LogP7.26
Rot. Bonds3

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

4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 140885731) has the molecular formula C23H21F3N2S and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID140885731
Molecular FormulaC23H21F3N2S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c1
InChIInChI=1S/C23H21F3N2S/c1-13-7-14(2)9-16(8-13)19-21-20(28-12-27-19)17-6-5-15(10-18(17)29-21)11-22(3,4)23(24,25)26/h5-10,12H,11H2,1-4H3
InChIKeyNOCHYGJCBXXRTO-UHFFFAOYSA-N
XLogP7.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 140885731) is 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine is Cc1cc(C)cc(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NOCHYGJCBXXRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2S/c1-13-7-14(2)9-16(8-13)19-21-20(28-12-27-19)17-6-5-15(10-18(17)29-21)11-22(3,4)23(24,25)26/h5-10,12H,11H2,1-4H3.
What are the key properties of 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 414.50 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 140885731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).