6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine

C23H17Cl2F3N2O2S — CID 163391903

IUPAC6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1sc2ncnc(Oc3ccccc3OC(F)(F)F)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N2O2S/c1-22(2,3)19-17(12-8-9-13(24)14(25)10-12)18-20(29-11-30-21(18)33-19)31-15-6-4-5-7-16(15)32-23(26,27)28/h4-11H,1-3H3
InChIKeyVNOJQHCKVSWTKW-UHFFFAOYSA-N
MW513.37 g/mol
LogP8.65
Rot. Bonds4

About 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine

6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine (PubChem CID 163391903) has the molecular formula C23H17Cl2F3N2O2S and a molecular weight of 513.37 g/mol. Its IUPAC name is 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine
PubChem CID163391903
Molecular FormulaC23H17Cl2F3N2O2S
Molecular Weight513.37 g/mol
Exact Mass512.03
IUPAC Name6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1sc2ncnc(Oc3ccccc3OC(F)(F)F)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N2O2S/c1-22(2,3)19-17(12-8-9-13(24)14(25)10-12)18-20(29-11-30-21(18)33-19)31-15-6-4-5-7-16(15)32-23(26,27)28/h4-11H,1-3H3
InChIKeyVNOJQHCKVSWTKW-UHFFFAOYSA-N
XLogP8.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine (CID 163391903) is 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine is CC(C)(C)c1sc2ncnc(Oc3ccccc3OC(F)(F)F)c2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine?
The InChIKey is VNOJQHCKVSWTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O2S/c1-22(2,3)19-17(12-8-9-13(24)14(25)10-12)18-20(29-11-30-21(18)33-19)31-15-6-4-5-7-16(15)32-23(26,27)28/h4-11H,1-3H3.
What are the key properties of 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine?
6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine has a molecular weight of 513.37 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(3,4-dichlorophenyl)-4-[2-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 163391903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).