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

C35H28BrFN4O5S — CID 131742845

IUPACethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C35H28BrFN4O5S/c1-3-44-35(42)28(46-33-29-30(36)31(47-34(29)40-20-39-33)21-12-14-23(37)15-13-21)18-22-8-4-6-10-26(22)45-19-24-16-17-38-32(41-24)25-9-5-7-11-27(25)43-2/h4-17,20,28H,3,18-19H2,1-2H3/t28-/m1/s1
InChIKeyOZFAPBGGSWTUBJ-MUUNZHRXSA-N
MW715.60 g/mol
LogP7.86
Rot. Bonds12

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

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 131742845) has the molecular formula C35H28BrFN4O5S and a molecular weight of 715.60 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-methoxyphenyl)pyrimidin-4-yl]methoxy]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-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
PubChem CID131742845
Molecular FormulaC35H28BrFN4O5S
Molecular Weight715.60 g/mol
Exact Mass714.09
IUPAC Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C35H28BrFN4O5S/c1-3-44-35(42)28(46-33-29-30(36)31(47-34(29)40-20-39-33)21-12-14-23(37)15-13-21)18-22-8-4-6-10-26(22)45-19-24-16-17-38-32(41-24)25-9-5-7-11-27(25)43-2/h4-17,20,28H,3,18-19H2,1-2H3/t28-/m1/s1
InChIKeyOZFAPBGGSWTUBJ-MUUNZHRXSA-N
XLogP7.86
TPSA105.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.60
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]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-methoxyphenyl)pyrimidin-4-yl]methoxy]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-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 131742845) is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]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-methoxyphenyl)pyrimidin-4-yl]methoxy]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-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)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-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The InChIKey is OZFAPBGGSWTUBJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H28BrFN4O5S/c1-3-44-35(42)28(46-33-29-30(36)31(47-34(29)40-20-39-33)21-12-14-23(37)15-13-21)18-22-8-4-6-10-26(22)45-19-24-16-17-38-32(41-24)25-9-5-7-11-27(25)43-2/h4-17,20,28H,3,18-19H2,1-2H3/t28-/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-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 715.60 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 131742845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).