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

C32H26BrFN2O6S — CID 140964208

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

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate (PubChem CID 140964208) has the molecular formula C32H26BrFN2O6S and a molecular weight of 665.54 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
• PubChem CID: 140964208
• Molecular Formula: C32H26BrFN2O6S
• Molecular Weight: 665.54 g/mol
• Exact Mass: 664.07
• IUPAC Name: ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1cc(C=O)ccc1OCc1ccc(OC)cc1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
• InChI: InChI=1S/C32H26BrFN2O6S/c1-3-40-32(38)26(15-22-14-20(16-37)6-13-25(22)41-17-19-4-11-24(39-2)12-5-19)42-30-27-28(33)29(43-31(27)36-18-35-30)21-7-9-23(34)10-8-21/h4-14,16,18,26H,3,15,17H2,1-2H3/t26-/m1/s1
• InChIKey: GQQLWCQDWRLIRR-AREMUKBSSA-N
• XLogP: 7.21
• TPSA: 96.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.54
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate (CID 140964208) is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)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-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1cc(C=O)ccc1OCc1ccc(OC)cc1)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-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?

The InChIKey is GQQLWCQDWRLIRR-AREMUKBSSA-N. The full InChI is InChI=1S/C32H26BrFN2O6S/c1-3-40-32(38)26(15-22-14-20(16-37)6-13-25(22)41-17-19-4-11-24(39-2)12-5-19)42-30-27-28(33)29(43-31(27)36-18-35-30)21-7-9-23(34)10-8-21/h4-14,16,18,26H,3,15,17H2,1-2H3/t26-/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-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate?

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate has a molecular weight of 665.54 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 140964208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).