1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate

C20H21FN2O4S — CID 86904845

IUPAC1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate
SMILESCc1sc2nc(CCC(=O)OC(C)COc3cccc(F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21FN2O4S/c1-11(10-26-15-6-4-5-14(21)9-15)27-17(24)8-7-16-22-19(25)18-12(2)13(3)28-20(18)23-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,25)
InChIKeyFEYUNCQWRHFSLV-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.68
Rot. Bonds7

About 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate

1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 86904845) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID86904845
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate
SMILESCc1sc2nc(CCC(=O)OC(C)COc3cccc(F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21FN2O4S/c1-11(10-26-15-6-4-5-14(21)9-15)27-17(24)8-7-16-22-19(25)18-12(2)13(3)28-20(18)23-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,25)
InChIKeyFEYUNCQWRHFSLV-UHFFFAOYSA-N
XLogP3.68
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate (CID 86904845) is 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate is Cc1sc2nc(CCC(=O)OC(C)COc3cccc(F)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is FEYUNCQWRHFSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-11(10-26-15-6-4-5-14(21)9-15)27-17(24)8-7-16-22-19(25)18-12(2)13(3)28-20(18)23-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,25).
What are the key properties of 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate?
1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 404.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 86904845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).