6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine

C22H19FN2OS — CID 163391841

IUPAC6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccccc1
InChIInChI=1S/C22H19FN2OS/c1-22(2,3)19-17(14-9-5-4-6-10-14)18-20(24-13-25-21(18)27-19)26-16-12-8-7-11-15(16)23/h4-13H,1-3H3
InChIKeySHMOSYHGBSXPRP-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.59
Rot. Bonds3

About 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine

6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 163391841) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID163391841
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccccc1
InChIInChI=1S/C22H19FN2OS/c1-22(2,3)19-17(14-9-5-4-6-10-14)18-20(24-13-25-21(18)27-19)26-16-12-8-7-11-15(16)23/h4-13H,1-3H3
InChIKeySHMOSYHGBSXPRP-UHFFFAOYSA-N
XLogP6.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine (CID 163391841) is 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine is CC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccccc1.
What is the InChIKey of 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is SHMOSYHGBSXPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c1-22(2,3)19-17(14-9-5-4-6-10-14)18-20(24-13-25-21(18)27-19)26-16-12-8-7-11-15(16)23/h4-13H,1-3H3.
What are the key properties of 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 378.47 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 163391841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).