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

C31H26BrFN2O5S — CID 131742973

IUPACethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccc(OC)cc1)Oc1ncnc2sc(-c3cccc(F)c3)c(Br)c12
InChIInChI=1S/C31H26BrFN2O5S/c1-3-38-31(36)25(16-20-7-4-5-10-24(20)39-17-19-11-13-23(37-2)14-12-19)40-29-26-27(32)28(41-30(26)35-18-34-29)21-8-6-9-22(33)15-21/h4-15,18,25H,3,16-17H2,1-2H3/t25-/m1/s1
InChIKeyFLZZQRBMSIBSGJ-RUZDIDTESA-N
MW637.53 g/mol
LogP7.40
Rot. Bonds11

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

ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate (PubChem CID 131742973) has the molecular formula C31H26BrFN2O5S and a molecular weight of 637.53 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
PubChem CID131742973
Molecular FormulaC31H26BrFN2O5S
Molecular Weight637.53 g/mol
Exact Mass636.07
IUPAC Nameethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccc(OC)cc1)Oc1ncnc2sc(-c3cccc(F)c3)c(Br)c12
InChIInChI=1S/C31H26BrFN2O5S/c1-3-38-31(36)25(16-20-7-4-5-10-24(20)39-17-19-11-13-23(37-2)14-12-19)40-29-26-27(32)28(41-30(26)35-18-34-29)21-8-6-9-22(33)15-21/h4-15,18,25H,3,16-17H2,1-2H3/t25-/m1/s1
InChIKeyFLZZQRBMSIBSGJ-RUZDIDTESA-N
XLogP7.40
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.53
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate (CID 131742973) is ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OCc1ccc(OC)cc1)Oc1ncnc2sc(-c3cccc(F)c3)c(Br)c12.
What is the InChIKey of ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?
The InChIKey is FLZZQRBMSIBSGJ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H26BrFN2O5S/c1-3-38-31(36)25(16-20-7-4-5-10-24(20)39-17-19-11-13-23(37-2)14-12-19)40-29-26-27(32)28(41-30(26)35-18-34-29)21-8-6-9-22(33)15-21/h4-15,18,25H,3,16-17H2,1-2H3/t25-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?
ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate has a molecular weight of 637.53 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-bromo-6-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(4-methoxyphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 131742973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).