ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate

C25H19BrF4N2O4S — CID 131742844

IUPACethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCC(F)(F)F)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C25H19BrF4N2O4S/c1-2-34-24(33)18(11-15-5-3-4-6-17(15)35-12-25(28,29)30)36-22-19-20(26)21(37-23(19)32-13-31-22)14-7-9-16(27)10-8-14/h3-10,13,18H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyOZXAJGQOWRMMKZ-GOSISDBHSA-N
MW599.40 g/mol
LogP6.75
Rot. Bonds9

About ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate (PubChem CID 131742844) has the molecular formula C25H19BrF4N2O4S and a molecular weight of 599.40 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
PubChem CID131742844
Molecular FormulaC25H19BrF4N2O4S
Molecular Weight599.40 g/mol
Exact Mass598.02
IUPAC Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCC(F)(F)F)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C25H19BrF4N2O4S/c1-2-34-24(33)18(11-15-5-3-4-6-17(15)35-12-25(28,29)30)36-22-19-20(26)21(37-23(19)32-13-31-22)14-7-9-16(27)10-8-14/h3-10,13,18H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyOZXAJGQOWRMMKZ-GOSISDBHSA-N
XLogP6.75
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.40
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate (CID 131742844) is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OCC(F)(F)F)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12.
What is the InChIKey of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The InChIKey is OZXAJGQOWRMMKZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H19BrF4N2O4S/c1-2-34-24(33)18(11-15-5-3-4-6-17(15)35-12-25(28,29)30)36-22-19-20(26)21(37-23(19)32-13-31-22)14-7-9-16(27)10-8-14/h3-10,13,18H,2,11-12H2,1H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate has a molecular weight of 599.40 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate is sourced from PubChem (CID 131742844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).