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

C24H20BrFN2O4S — CID 131742838

IUPACethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OC)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C24H20BrFN2O4S/c1-3-31-24(29)18(12-15-6-4-5-7-17(15)30-2)32-22-19-20(25)21(33-23(19)28-13-27-22)14-8-10-16(26)11-9-14/h4-11,13,18H,3,12H2,1-2H3/t18-/m1/s1
InChIKeyXHZBTNVAPAPHSN-GOSISDBHSA-N
MW531.40 g/mol
LogP5.82
Rot. Bonds8

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

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate (PubChem CID 131742838) has the molecular formula C24H20BrFN2O4S and a molecular weight of 531.40 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate
PubChem CID131742838
Molecular FormulaC24H20BrFN2O4S
Molecular Weight531.40 g/mol
Exact Mass530.03
IUPAC Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OC)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C24H20BrFN2O4S/c1-3-31-24(29)18(12-15-6-4-5-7-17(15)30-2)32-22-19-20(25)21(33-23(19)28-13-27-22)14-8-10-16(26)11-9-14/h4-11,13,18H,3,12H2,1-2H3/t18-/m1/s1
InChIKeyXHZBTNVAPAPHSN-GOSISDBHSA-N
XLogP5.82
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate (CID 131742838) is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)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-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate is CCOC(=O)[C@@H](Cc1ccccc1OC)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-methoxyphenyl)propanoate?
The InChIKey is XHZBTNVAPAPHSN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20BrFN2O4S/c1-3-31-24(29)18(12-15-6-4-5-7-17(15)30-2)32-22-19-20(25)21(33-23(19)28-13-27-22)14-8-10-16(26)11-9-14/h4-11,13,18H,3,12H2,1-2H3/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-methoxyphenyl)propanoate?
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoate has a molecular weight of 531.40 g/mol, XLogP of 5.82, 8 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-methoxyphenyl)propanoate is sourced from PubChem (CID 131742838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).